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publications 2023

Publications (2023)

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  1. ​"Origin of strain tunability in flat valence band and ultrahigh shear piezoelectricity in superflexible non–van der Waals graphitic ScX monolayers (X=P, As, Sb)”, Harshita Seksaria, Arneet Kaur, and Abir De Sarkar*, Phys. Rev. B 108, 075426 (2023)  doi: 10.1103/PhysRevB.108.075426

  2. "Negative piezoelectricity and enhanced electrical conductivity at the interfaces of two-dimensional dialkali oxide and chalcogenide monolayers" Anu Arora, Ashima Rawat, and Abir De Sarkar*, Phys. Rev. B 107, 085402 (2023) doi: 10.1103/PhysRevB.107.085402

  3. "Valley Hall effect in graphene-like SnX (X= Si, Ge) buckled monolayers with high charge carrier mobility and low lattice thermal conductivity" Manish Kumar Mohanta, Fathima IS, and Abir De Sarkar*, Phys. Rev. B 107, 035429 (2023) doi: 10.1103/PhysRevB.107.035429

  4. "Unconventional Anisotropy in Excitonic Properties and Carrier Mobility in Iodine-Based XTeI (X = Ga, In) Monolayers for Visible-Light Photocatalytic Water Splitting" Amal Kishore, Nilakantha Tripathy, and Abir De Sarkar*, J. Phys. Chem. C 127, 1992−2002 (2023) doi: 10.1021/acs.jpcc.2c07367

  5. "Engineering catalytically active sites by sculpting artificial edges on MoS2 basal plane for dinitrogen reduction at a low overpotential”, Renu Rani, Ashmita Biswas, Raihan Ahammed, Taniya Purkait, Anirban Kundu, Subhajit Sarkar, Mamta Raturi, Abir De Sarkar*, Ramendra Sundar Dey* and Kiran Shankar Hazra*, Small 19, 2206357 (2023) doi:10.1002/smll.202206357

  6. ​"Regulating Excitonic Effects in Non-Oxide Based XPSe3 (X=Cd, Zn) Monolayers towards Enhanced Photocatalysis for Overall Water Splitting”, Amal Kishore, Harshita Seksaria, Anu Arora and Abir De Sarkar*, Phys. Chem. Chem. Phys., 25, 20337-20349  (2023)  doi:10.1039/D3CP02196C

  7. "Experimental and computational insights into luminescence in atomically precise bimetallic Au6-nCun(MPA)5 (n=0-2) clusters" Aarti Devi, Harshita Seksaria, Dipankar Bain, Sarita Kolay, Rashi, Abir De Sarkar* and Amitava Patra*, Phys. Chem. Chem. Phys. 25, 9513-9521 (2023)  doi:10.1039/D2CP05120F

  8. "Hexagonal and tetragonal ScX (X=P, As, Sb) nanosheets for optoelectronics and straintronics" Harshita Seksaria, Arneet Kaur, Khushwant Singh and Abir De Sarkar*, Applied Surface Science 615, 156306 (2023) doi:10.1016/j.apsusc.2022.156306

  9. "Compressive Strain-Induced Enhancement in Valley Polarization in β-Phosphorene like SnS Monolayers"  Fathima IS, R. Ahammed, P. Nandi, A. Rawat, and A. De Sarkar*, Applied Surface Science 611, 155675 (2023) doi: 10.1016/j.apsusc.2022.155675

  10. "Correlation between strain tunable piezoelectricity and Rashba effect in flexible Janus Ga2Ge2XY (X, Y = S, Se, and Te) monolayers with high carrier mobility”, Arneet Kaur, Shivam Sharma, Pradip Nandi and Abir De Sarkar*, Physica-E: Low-dimensional Systems and Nanostructures 154, 115791 (2023)  doi:10.1016/j.physe.2023.115791

  11. ​"Anisotropy in colossal piezoelectricity, giant Rashba effect and ultrahigh carrier mobility in Janus structures of quintuple Bi2X3 (X = S, Se) monolayers”, Nilakantha Tripathy and Abir De Sarkar*, Journal of Physics: Condensed Matter 35, 335301 (2023)  doi:10.1088/1361-648X/acd49f

  12. "Insights into selected 2D piezo Rashba semiconductors for self-powered flexible piezo spintronics: material to contact properties", Fathima IS, Manish Kumar Mohanta, and Abir De Sarkar*, Journal of Physics: Condensed Matter (invited topical review) 35, 253001 (2023) doi:10.1088/1361-648X/acc70f

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  1. "Nanoscale probing of surface potential landscape at MoS2/BP van der Waals p–n heterojunction" Mamta Raturi, Arneet Kaur, Himanshu Tyagi, Monika Bhakar, Jyoti Saini, Manpreet Kaur, Abir D Sarkar* and Kiran S Hazra*, Nanotechnology 34, 095702 (2023) doi:10.1088/1361-6528/aca61a

  2. "Nanocatalytic interface to decode the phytovolatile language for latent crop diagnosis in future farms" Chandel M., Kumar P., Arora A., Kataria S., Dubey S.C., Djanaguiraman M., Kaur K., Sahu B.K., Abir De Sarkar* and Vijayakumar S.*, Anal. Chem. 94, 31, 11081–11088 (2022) doi: 10.1021/acs.analchem.2c02244

  3. "Valley spin polarization in two-dimensional h-MN (M= Nb, Ta) monolayers: Merger of valleytronics with spintronics" Raihan Ahammed and Abir De Sarkar*, Phys. Rev. B 105, 045426 (2022) doi:10.1103/PhysRevB.105.045426

  4. "Insights into CrS2 monolayer and n-CrS2/p-HfN2 interface for low-power digital and analog nanoelectronics" Manish Kumar Mohanta, Harshita Seksaria and Abir De Sarkar*, Applied Surface Science, 579, 152211 (2022) doi: 10.1016/j.apsusc.2021.152211 

Publications (2022)

publications 2022
publications in 2021

Publications (2021)

                                                                          

  1. "Effective modulation of ohmic contact and carrier concentration in a graphene-MgX (X = S, Se) van der Waals heterojunction with tunable band-gap opening via strain and electric field" Manish Kumar Mohanta, Anu Arora and Abir De Sarkar*, Phys. Rev. B 104, 165421 (2021) doi: 10.1103/PhysRevB.104.165421​                                                                                                                                                                                                           

  2. "Spin-current modulation in hexagonal buckled ZnTe and CdTe monolayers for self-powered flexible-piezo-spintronic devices" Manish Kumar Mohanta, Fathima IS, Amal Kishore and Abir De Sarkar*, ACS Appl. Mater. Interfaces 13, 34, 40872–40879  (2021) doi:10.1021/acsami.1c09267                                                                                                                                                                                                                   

  3. “Atomistic manipulation of interfacial properties in HfN2/MoTe2 van der Waals heterostructure via strain and electric field for next generation multifunctional nanodevice and energy conversion” Manish Kumar Mohanta, Ashima Rawat and Abir De Sarkar*, Applied Surface Science 568, 150928 (2021) doi: 10.1016/j.apsusc.2021.150928                                                                                                                                                                                                                      

  4. "Concurrence of negative in-plane piezoelectricity and photocatalytic properties in 2D ScAgP2S6 monolayers" Ashima Rawat, Dimple, Raihan Ahammed and Abir De Sarkar*, J. Phys.: Condens. Matter 33,  375301 (2021) https://10.1088/1361-648X/ac0e6c                                                                                                                         

  5. "Interfacing 2D M2X (M = Na, K, Cs; X= O, S, Se, Te) monolayers for 2D excitonic and tandem solar cells" Ashima Rawat, Anu Arora and Abir De Sarkar*, Applied Surface Science 563, 150304 (2021)  https://doi.org/10.1016/j.apsusc.2021.150304                                                                                

  6. "Conflux of tunable Rashba effect and piezoelectricity in flexible magnesium monochalogenide monolayers for next-generation spintronic devices" Manish Kumar Mohanta, Anu Arora and Abir De Sarkar*, Nanoscale 13, 8210-8223 (2021) https://doi.org/10.1039/D1NR00149C                                                                                                                                                                                             

  7. "Hot Hole Cooling and Transfer Dynamics from Lead Halide Perovskite Nanocrystals Using Porphyrin Molecules" Goutham Ghosh, Kritiman Marjit, Srijon Ghosh, Arnab Ghosh, Raihan Ahammed, Abir De Sarkar* and Amitava Patra*, J. Phys. Chem. C  125, 10, 5859–5869 (2021) https://doi.org/10.1021/acs.jpcc.0c11289                                                                                                                                                                                            

  8. "Group-IV(A) Janus dichalcogenide monolayers and their interfaces straddle gigantic shear and in-plane piezoelectricity" Pradip Nandi,  Ashima Rawat, Raihan Ahammed, Nityasagar Jena and Abir De Sarkar*, Nanoscale 13, 5460-5478 (2021) https://doi.org/10.1039/D0NR07027K 

Publications (2020)

  1. "Electronic Band Structure and Ultrafast Carrier Dynamics of Two Dimensional (2D) Semiconductor Nanoplatelets (NPLs) in the Presence of Electron Acceptor for Optoelectronic Applications" Avisek Dutta, Anusri Medda, Rajesh Bera, Ashima Rawat, Abir De Sarkar* and Amitava Patra*, J. Phys. Chem. C  124, 48, 26434–26442 (2020)  DOI: 10.1021/acs.jpcc.0c07083                                                                                                                                             

  2. "2D HfN2/graphene interface based Schottky device: unmatched controllability in electrical contacts and carrier concentration via electrostatic gating and out-of-plane strain" Manish Kumar Mohanta and Abir De Sarkar*, Applied Surface Science, 540, 2, 148389 (2020)  DOI: 10.1016/j.apsusc.2020.148389                                                                                                                                                                                                                         

  3. "Interfacial hybridization of Janus MoSSe and BX (X= P, As) monolayers for ultrathin excitonic solar cell, nanopiezotronics and low-power memory devices" Manish Kumar Mohanta and Abir De Sarkar*, Nanoscale 12, 22645-22657 (2020)  DOI: 10.1039/D0NR07000A                                                                                      

  4. "Ultrahigh Out-of-Plane Piezoelectricity Meets Giant Rashba Effect in 2D Janus Monolayers and Bilayers of Group IV Transition Metal Tri-Chalcogenides", Raihan Ahammed, Nityasagar Jena, Ashima Rawat, Manish Kumar Mohanta, Dimple and Abir De Sarkar*, J. Phys. Chem. C 124, 39, 21250–21260 (2020)  DOI: 10.1021/acs.jpcc.0c05134                                                                                                                                                                                                                      

  5. "Coupled spin and valley polarization in monolayer HfN2 and unprecedented valley contrasting physics at HfN2-WSe2 interface", Manish Kumar Mohanta and Abir De Sarkar*, Phys. Rev. B 102 (2020) 125414  DOI: 10.1103/PhysRevB.102.125414                                                                                                                                   

  6. "Exceptional mechano-electronic properties in HfN2 monolayer: promising candidate in low-power flexible electronics, memory devices and photocatalysis", Manish Kumar Mohanta, Fathima IS and Abir De Sarkar*, Phys. Chem. Chem. Phys. 22, 21275-21287 (2020) DOI: 10.1039/D0CP02999H                                                                                                                                                                                                                                   

  7. "Two-dimensional ultrathin van der Waals heterostructures of indium selenide and boron monophosphide for superfast nanoelectronics, excitonic solar cells and digital data storage devices", Manish Kumar Mohanta, Amal Kishore and Abir De Sarkar*, Nanotechnology 31,  495208 (2020) DOI: 10.1088/1361-6528/abaf20                                                                                                                                                                             

  8. "Electronic Structure Modulation of 2D Colloidal CdSe Nanoplatelets by Au25 Clusters for High-Performance Photodetector", Anusri Medda, Avisek Dutta, Dipankar Bain, Manish Kumar Mohanta, Abir De Sarkar* and Amitava Patra*, J. Phys. Chem. C 2020, 124, 36, 19793–19801  DOI: 10.1021/acs.jpcc.0c04774                                                                                                                                                                                                        

  9. "Giant tunability in electrical contacts and doping via inconsiderable normal electric field strength or gating for a high-performance in ultrathin field effect transistors based on 2D BX/graphene", Manish Kumar Mohanta and Abir De Sarkar*, Applied Surface Science, 526 146749 (2020) DOI: 10.1016/j.apsusc.2020.146749                                                                                                                                                                                                                                      

  10. "Ultra-low thermal conductivity and super-slow hot-carrier thermalization induced by a huge phononic gap in multifunctional nanoscale boron pnictides", Manish Kumar Mohanta, Dimple, Ashima Rawat, Nityasagar Jena, Raihan Ahammed and Abir De Sarkar*, Physica E 124, 114222 (2020) DOI: 10.1016/j.physe.2020.114222                                                                                                                                                                                    

  11. "An Experimental and Theoretical Study into Interface Structure and Band Alignment of the Cu2Zn1-xCdxSnS4 Heterointerface for Photovoltaic Applications", Sachin R. Rondiya, Yogesh Jadhav, Nelson Y. Dzade, Raihan Ahammed, Tanmay Goswami, Abir De Sarkar*, Sandesh Jadkar*, Santosh K. Haram* and Hirendra N. Ghosh*, ACS Appl. Energy Mater. 3(6), 5153–5162 (2020) https://doi.org/10.1021/acsaem.9b02314                                                                                                                                                                                                       

  12. "Superhigh flexibility and out-of-plane piezoelectricity together with strong anharmonic phonon scattering induced extremely low lattice thermal conductivity in hexagonal buckled CdX (X= S, Se)", Manish Kumar Mohanta, Ashima Rawat, Nityasagar Jena,Raihan Ahammed and Abir De Sarkar*, Journal of Physics: Condensed Matter 32 355301 (2020) DOI: 10.1088/1361-648X/ab8d73​                                                                                                                                        

  13. "Nanoscale Interfaces of Janus Monolayers of Transition Metal Dichalcogenides for 2D Photovoltaic and Piezoelectric Applications", Ashima Rawat, Manish Kumar Mohanta, Nityasagar Jena, Dimple, Raihan Ahammed and Abir De Sarkar*, Journal of Physical Chemistry C 124, 10385–10397 (2020) DOI: 10.1021/acs.jpcc.0c02199                                                                                                                                                                                                                      

  14. "Tweaking the physics of interfaces between monolayers of buckled cadmium sulfide for a superhigh piezoelectricity, excitonic solar cell efficiency and thermoelectricity", Manish Kumar Mohanta, Abir De Sarkar*, ACS Applied Materials & Interfaces, 12: 18123-18137 (2020) DOI: 10.1021/acsami.0c00864                                                                                                                                                                                                                                          

  15. "Impact of transverse and vertical gate electric field on vibrational and electronic properties of MoS2" Renu Rani, Nityasagar Jena, Anirban Kundu, Abir De Sarkar*, Kiran Shankar Hazra*, Journal of Applied Physics, 127, 145101 (2020) DOI: 10.1063/1.5131845                                                                                                                    

  16. "Electrochemically customized assembly of a hybrid xerogel material via combined covalent and non-covalent conjugation chemistry: an approach for boosting the cycling performance of pseudocapacitors", Taniya Purkait, Dimple, Navpreet Kamboj, Manisha Das, Subhajit Sarkar, Abir De Sarkar* and Ramendra Sundar Dey*, Journal of Materials Chemistry A, 8: 6740-6756 (2020) DOI: 10.1039/D0TA02477E                                                                                                                                                                                                                                   

  17. "Ultra-low lattice thermal conductivity and giant phonon-electric field coupling in hafnium dichalcogenide monolayers", Dimple, Manish Kumar Mohanta, Ashima Rawat, Nityasagar Jena, Raihan Ahammed, Abir De Sarkar*, J. Phys.: Condens. Matter 32, 315301 (2020)  DOI: 10.1088/1361-648X/ab7e5f                                                                                                                                                                                                                                                        

  18. "Electronic, quantum transport and optical properties analysis of doped phosphorene sheet", Sukhbir Singh, Abir De Sarkar, Inderpreet Kaur, International Journal of Environmental Analytical Chemistry 1616-1634 (2020) DOI: 10.1080/03067319.2019.1686489                                                                                                                                       

  19. "Proton Triggered Fluorescence Switching in Self-Exfoliated Ionic Covalent Organic Nanosheets for Applications in Selective Detection of Anions", Harpreet Singh, Manisha Devi, Nityasagar Jena, Mohamed Musthafa Iqbal, Yogendra Nailwal, Abir De Sarkar* and Santanu Kumar Pal*, ACS Applied Materials & Interfaces 12, 13248-13255 (2020) DOI: 10.1021/acsami.9b20743                                                                                                                                             

  20. "Interfacing boron monophosphide with molybdenum disulphide for an ultrahigh performance in thermoelectrics, 2D excitonic solar cells and nanopiezotronics", Manish Kumar Mohanta, Ashima Rawat, Nityasagar Jena, Dimple, Raihan Ahammed and Abir De Sarkar*, ACS Applied Materials & Interfaces 12, 3114-3126 (2020) DOI: 10.1021/acsami.9b16866                                                                                                                                                         

  21. "The role of exfoliating solvents for control synthesis of few-layer graphene-like nanosheets in energy storage applications: Theoretical and experimental investigation", Taniya Purkait, Raihan Ahammad, Abir De Sarkar* and Ramendra Sundar Dey*, Applied Surface Science 509, 145375 (2020) DOI: 10.1016/j.apsusc.2020.145375                                                                                                                                                                                 

  22. "ZrS3/MS2 and ZrS3/MXY (MMo, W; X, YS, Se, Te; X ≠ Y) type-II van der Waals hetero-bilayers: Prospective candidates in 2D excitonic solar cells", Raihan Ahammed, Ashima Rawat, Nityasagar Jena, Dimple, Manish Kumar Mohanta and Abir De Sarkar*, Applied Surface Science 499, 143894 (2020) DOI: 10.1016/j.apsusc.2019.143894

publications in 2020

Publications (2019)

  1. Manish Kumar Mohanta, Ashima Rawat, Dimple, Nityasagar Jena, Raihan Ahammed, Abir De Sarkar*, "Superhigh out-of-plane piezoelectricity, low thermal conductivity and photocatalytic abilities in ultrathin 2D van der Waals heterostructures of Boron Monophosphide and Gallium Nitride", Nanoscale 11 (2019) 21880-21890    [featured as Editor’s Choice: Computational studies of nanomaterials for energy, catalysis and electronics] Recognized in Chem. Soc. Rev. 2022, 51, 650-671 as “Piezoelectricity in heterostructures from dissimilar 2D crystals was first predicted by Mohanta et al. for GaN/boron monophosphide crystals”.                                                                                                                                                                                 

  2. Nityasagar Jena, Dimple, Raihan Ahammed, Ashima Rawat, Manish Kumar Mohanta, Abir De Sarkar*,"Valley drift and valley current modulation in a strained monolayer MoS2", Physical Review B 100 (2019), 165413                                                                                                                                                         

  3. Ashima Rawat, Raihan Ahammed, Dimple Sharma, Nityasagar Jena, Manish Kumar Mohanta, Abir De Sarkar*, "Solar Energy Harvesting in Type II van der Waals Heterostructures of Semiconducting Group III Monochalcogenide Monolayers", Journal of Physical Chemistry C, 123 (2019) 12666-12675                                                                                                                                                                                                                                                                     

  4. Manisha Das,  Nityasagar Jena,  Taniya Purkait,  Navpreet Kamboj,  Abir De Sarkar,  Ramendra Sundar Dey, "Single-phase Ni5P4-Copper foam superhydrophilic and aerophobic core-shell nanostructures for efficient hydrogen evolution reaction", Journal of Materials Chemistry A, 7(2019)23989-23999                                                                                                                                                                                                                                         

  5. Sukhbir Singh, Abir De Sarkar, Inderpreet Kaur, "Electronic, Quantum Transport and Optical Properties Analysis of Doped Phosphorene Sheet", International Journal of Environmental Analytical Chemistry, DOI : 10.1080/03067319.2019.1686489                                                                                                                                             

  6. Pulkit Bindra, Kamaljit Kaur, Ashima Rawat, Abir De Sarkar, Monika Singh and Vijayakumar Shanmugam, "Nano-hives for plant stimuli controlled targeted ironfertilizer application", Chemical Engineering Journal 375 (2019) 121995

publications in 2019

Publications (2018)

  1.  Dimple, Nityasagar Jena, Ashima Rawat, Raihan Ahammed, Manish Kumar Mohanta, Abir De Sarkar*, "Emergence of high piezoelectricity along with robust electron mobility in Janus structures in semiconducting Group IVB dichalcogenide monolayers", Journal of Materials Chemistry A, 6 (2018) 24885-24898                                                                                                                                                                                                                                             

  2.  Ashima Rawat, Nityasagar Jena, Dimple, Abir De Sarkar*, "A comprehensive study in carrier mobility and artificial photosynthetic properties in Group VI B transition metal dichalcogenide monolayers", Journal of Materials Chemistry A, 6 (2018) 8693-8704

publications in 2018

Publications (2017)

  1. Dimple,  Nityasagar Jena,  Ashima Rawat,  Abir De Sarkar*, "Strain and pH facilitated artificial photosynthesis in monolayer MoS2 nanosheet", Journal of Materials Chemistry A, 5 (2017) 22265-22276                                                                                                                                     

  2. Harpreet Singh, Vijay K. Tomer, Nityasagar Jena, Indu Bala, Nidhi Sharma, Devadutta Nepak, Abir De Sarkar*, Kamalakannan Kailasam*, Santanu Pal*, "Truxene based Porous, Crystalline Covalent Organic Frameworks and it’s Applications in Humidity Sensing", Journal of Materials Chemistry A, 5 (2017) 21820-21827                                                                                                                                                                    

  3. Nityasagar Jena, Dimple, Shounak Dhananjay Behere, Abir De Sarkar*, "Strain Induced Optimization of Nanoelectromechanical Energy Harvesting and Nanopiezotronic Response in MoS2 Monolayer Nanosheet", Journal of Physical Chemistry C 121 (2017) 9181–9190                      

  4. Dimple, Nityasagar Jena, Abir De Sarkar*, "Compressive strain induced enhancement in thermoelectric-power-factor in monolayer MoS2 nanosheet", Journal of Physics: Condensed Matter 29 (2017) 225501 (7pp)                                                                                                                   

  5. Rajinder Kumar,   Ritu Rai,   Seema Gautam,   Abir De Sarkar,   N. Tiwari,   Shambhu Nath Jha,   Dibyendu Bhattacharyya,   Ashok K Ganguli and   Vivek Bagchi,  “Nano-structured hybrid Molybdenum Carbides/Nitrides generated in-situ for HER Applications”, Journal of Materials Chemistry A 5 (2017) 7764-7768                                                                                                                                                                                       

  6. Renu Rani, Dimple, Nityasagar Jena, Anirban Kundu, Abir De Sarkar*, Kiran Shankar Hazra*, “Controlled formation of Nanostructures on MoS2 Layers by Focused Laser Irradiation”, Applied Physics Letters 110 (2017) 083101                                                                                                     

  7. Neha Wadehra, Ruchi Tomar, Soumyadip Halder, Minaxi Sharma, Inderjit Singh, Nityasagar Jena, Bhanu Prakash, Abir De Sarkar, Chandan Bera, Ananth Venkatesan, S Chakraverty, "Electronic structure modification of the KTaO3 single-crystal surface by Ar+ bombardment", Physical Review B, 96 (2017) 115423                                                                                                                                                                                          

  8. Sukhbir Singh, Abir De Sarkar, Bijender Singh, Inderpreet Kaur, “Electronic and Transport behavior of doped Armchair Silicene Nanoribbon Exhibiting Negative Differential Resistances and its FET Performance”, RSC Advances, 7 (2017) 12783–12792                                         

  9. Sukhbir Singh, Abir De Sarkar, Inderpreet Kaur, "A comparative and a systematic study on the effects of B, N doping and C-atom vacancies on the band gap in narrow zig-zag graphene nanoribbons via quantum transport calculations", Materials Research Bulletin, 87 (2017) 167–176

publications in 2017

Publications (2016 & earlier)

  1. Seema Gautam, Abir De Sarkar*, "A systematic investigation on acetylene activation and hydracyanation of the activated acetylene on Au_n (n=3-10) clusters via density functional theory", Phys. Chem. Chem. Phys. (i.e., PCCP), 18 (2016) 13830-13843                                                                                                                                                                    

  2. K.-P. Dou, X.-X. Fu, Abir De Sarkar, R.-Q. Zhang, "Dual response of graphene based ultrasmall molecular junction to defect engineering", Nano Research 9 (2016) 1480–1488                                                                                                                                                                                                               

  3. A. Srivastava, B. Santhibhushan, V. Sharma, K. Kaur, Md. Shahzad Khan, Madura Marathe, Abir De Sarkar, Mohd. Shahid Khan, "Influence of Boron Substitution on Conductance of Pyridine- and Pentane-Based Molecular Single Electron Transistors: First-Principles Analysis", J of Electronic Materials, 45 (2016) 2233–2241                                                                                                                                                                      

  4. K.P. Dou, X.X. Fu, Abir De Sarkar, R.Q. Zhang, "Tailoring the transmission lineshape spectrum of zigzag graphene nanoribbon based heterojunctions via controlling their width and edge protrusions", Nanoscale, 7 (2015) 20003-20008.                                                                                                                                                                                                

  5. T. Hussain, S. Chakraborty, A. De Sarkar, B. Johannson, R. Ahuja, "Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain", Applied Physics Letters 105, 123903 (2014)                                                                                                                  

  6. Abir De Sarkar*, Rajeev Ahuja, "Electronic charge transport through ZnO nanoribbons", Journal of Physics and Chemistry of Solids@Elsevier 75 (2014) 1223-1228 (DOI:10.1016/j.jpcs.2014.06.009)                                                                                                                                                 

  7. Hongbo Du, Shuping Huang, Abir De Sarkar, Wenjie Fan, Yu Jia, Ruiqin Zhang, Electronic and Vibrational Properties of Stable Isomers of (SiO)n(0,±) (n = 2-7) Clusters, Journal of Physical Chemistry-A 118 (2014) 8893–8900                                                                                                                                                                                              

  8. T. Kaewmaraya, A. De Sarkar*, B. Sa, Z. Sun, R. Ahuja, "Strain-induced tunability of optical and photocatalytic properties of ZnO mono-layer nanosheet", Computational Materials Science 91 (2014) 38-42                                                                                                                                                

  9. P. Liu*, A. De Sarkar*, R. Ahuja, "Shear strain induced indirect to direct transition in band gap in AlN monolayer nanosheet", Computational Materials Science 86, 206-210, 2014                                                                                                                                                                                           

  10. W.-W. Sun, T. Hussain, A. De Sarkar, T. A. Maark, R. Ahuja, "Improvement in the desorption of H2 from the MgH2 (110) surface by means of doping and mechanical strain", Computational Materials Science 86, 165-169, 2014                                                                                                      

  11. Z. Qian, X. Jiang, A. De Sarkar, T. A. Maark, M. D. Deshpande, M. Bououdina, B. Johannson, R. Ahuja, “Screening study of light-metal and transition-metal-doped NiTiH hydrides as Li-ion battery anode materials”, Solid State Ionics 258, 88-91, 2014                                                                                                                                                                             

  12. T. Hussain*, A. De Sarkar*, R. Ahuja, "Functionalization of hydrogenated graphene by polylithiated species for efficient hydrogen storage", International Journal of Hydrogen Energy 39, 2560-2566, 2014 (Impact factor: 4.086)                                                                                               

  13. J. Nisar*, Z. Topalian,  A. De Sarkar*, L. Osterlund, R. Ahuja, "TiO2 based gas sensor: a possible application to SO2", ACS Appl. Mater. Interfaces 5, 8516–8522 (2013) (Impact factor: 5.008)                                                                                                                                                                       

  14. Z. Qian*, A. De Sarkar*, T. A. Maark, X. Jiang, M. Deshpande, M. Bououdina, R. Ahuja, “Pure and Li-doped NiTiH: potential anode materials for Li-ion rechargeable batteries”, Applied Physics Letters 103, 033902 (2013) (Impact factor: 3.817)                                                                                                                                                                                

  15. Y. Li, A. De Sarkar*, B. Pathak, R. Ahuja, "Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage", Applied Physics Letters 102, 243905 (2013) (5 pages) (Impact factor: 3.817) It has been identified as a Key Scientific Article and featured in Advances in Engineering, Canada.                                                                                                                                                                                  

  16. T. Hussain, A. De Sarkar, T. W. Kang, R. Ahuja, "Hexagonal boron nitride sheet decorated by polylithiated species for efficient and reversible hydrogen storage", Science of Advanced Materials 5, 1-7 (2013) (Impact factor: 3.31)                                                                                                

  17. Y. Li, T. Hussain, A. De Sarkar, R. Ahuja, "Hydrogen storage in polylithiated BC3 monolayer sheet", Solid State Communications 170, 39-43 (2013)                                                                                                                                                                                                                                                                         

  18. Tanveer Hussain*, Abir De Sarkar*, Tuhina Adit Maark, Weiwei Sun and Rajeev Ahuja, “Strain and doping effects on the energetics of hydrogen desorption from the MgH2 (001) surface”, Europhysics Letters 101, 27006, 2013 (6 pages)                                                                                                                                                                                                

  19. Hongbo Du, Abir De Sarkar, Haisheng Li, Qiang Sun, Yu Jia, Rui-Qin Zhang, “Size dependent catalytic effect of TiO2 clusters in water dissociation”, Journal of Molecular Catalysis A, 366, 163-170, 2013 (Impact factor 3.319)                                                                                                   

  20. Tanveer Hussain*, Abir De Sarkar*, Rajeev Ahuja, “Strain induced Li functionalized graphane as a high capacity hydrogen storage material”, Applied Physics Letters 101, 103907 (5 pages), 2012                                                                                                                                                                  

  21. Hongbo Du, Abir De Sarkar, Yu Jia, Rui-Qin Zhang, “Characteristic vibrational modes of H2O adsorbed molecularly  and dissociatively on titanium oxide clusters,” Journal of Theoretical and Computational Chemistry, 11(6), 1289-1295, 2012                                                                                                                                             

  22. Tanveer Hussain, Tuhina Adit Maark, Abir De Sarkar, Rajeev Ahuja, “Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material”, Applied Physics Letters, 101, 243902 (4 pages), 2012 (Impact factor: 3.817)                                                                                                                                                   

  23. R. Q. Zhang, Abir De Sarkar, Thomas A. Niehaus, Thomas Frauenheim, “Excited state property of silicon quantum dots”, Physica Status Solidi B 249, 401-412, 2012                                                                                                                                                                                                                                     

  24. Chao Zhang, Abir De Sarkar, Rui-Qin Zhang, “Inducing novel electronic properties in <112> Ge nanowires by variations in its size, shape and strain: a first-principles computational study”, J. Phys.: Condens. Matter 24, 015301, 2012                                                                                                                                                                                          

  25. D. Q. Fang, Abir De Sarkar, R.Q. Zhang “First-principles study on the origin of ferromagnetism in n-type Cu-doped ZnO”, Solid State Communications 152, 1057–1060, 2012                                                                                                                                                                                                     

  26. Chao Zhang, Abir De Sarkar, Rui-Qin Zhang, “Strain induced band dispersion engineering in silicon nanosheet”, Journal of Physical Chemistry C 115, 23682 (2011)                                                                                                                                                                                                            

  27. H. P. Li, Abir De Sarkar, R. Q. Zhang, “Surface nitrogenation induced thermal conductivity attenuation in silicon nanowires”, Europhys. Lett. 96, 56007 (2011)                                                                                                                                                                                                                                              

  28. Rui-Qin Zhang, Kun-Peng Dou, Abir De Sarkar, “Conductivity enhancement by surface chemistry in silicon nanowires”, Nanoscience & Nanotechnology-ASIA 1, 177 (2011)                                                                                         

  29. K. P. Dou, Abir De Sarkar, C. L. Wang, R. Q. Zhang, “Intramolecular Torsion Based Molecular Switch Functionality Enhanced in π-Conjugated Oligomolecules by a π-Conjugated Pendant Group”, Journal of Physical Chemistry C, 115, 13911- 13918, 2011.                                                                                                                                                         

  30. W.-H. Soe, C. Manzano, A. De Sarkar,  F. Ample,  N. Chandrasekhar, N. Renaud, P. de Mendoza, A. M. Echavarren, M. Hliwa and C. Joachim, “A NOR logic gate using a single molecule and two surface gold atoms to encode the logical input”, Physical Review B, 83, 155443-1 to 155443-8 (2011).                                                                                                                                                                                                                    

  31. W.-H. Soe, C. Manzano,  N. Renaud, P. de Mendoza, A. De Sarkar, F. Ample, M. Hliwa, A. M. Echavarren, N. Chandrasekhar and C. Joachim, “Manipulating Molecular Quantum States with Classical Metal Atom Inputs: Demonstration of a Single Molecule NOR Logic Gate”, American Chemical Society (ACS) NANO, 5, 1436-1440, 2011.                                                                                                                                                                                                 

  32. Abir De Sarkar, Francisco Ample and Christian Joachim, "The electronic transparency of a single CO molecule at contact", Chemical Physics Letters, 484, 237 – 241, 2010.                                                                                                                                                                                                        

  33. W.-H. Soe, C. Manzano, A. De Sarkar, N. Chandrasekhar and C. Joachim, "Direct Observation of Molecular Orbitals of Pentacene Physisorbed on Au(111) by Scanning Tunneling Microscope", Physical Review Letters, 102, 176102-176104, 2009.                                                                                                                                                                              

  34. Abir De Sarkar, Carlos Manzano, We-Hyo Soe, Natarajan Chandrasekhar, Andre Gourdon and Christian Joachim, "Conformational dependence of tag inducedintramolecular STM contrast in hexaphenylbenzene molecules", Surface Science Letters, 603, L57-L61, 2009                                                                                                                                     

  35. Adam Kiejna, Georg Kresse, Jutta Rogal, Abir De Sarkar, Karsten Reuter, and Matthias Scheffler, "Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces," Physical Review B, 73, 035404-1 to 035404-8, 2006.                                                                                                                                                                                                                                                                        

  36. Abir De Sarkar and Badal C. Khanra, "CO oxidation and NO reduction over supported Pt-Rh and Pd-Rh nanocatalysts : A comparative study", Journal of Molecular Catalysis A, 229, 25 – 29, 2005.                                                                                                                                                                

  37. Abir De Sarkar and Badal C. Khanra, "Microkinetic model studies of impurity effects on CO+O2, CO+NO and CO+NO+O2 reactions on supported Pt-Rhnanocatalysts", Chemical Physics Letters, 384, 339 – 343, 2004.                                                                                                                       

  38. Badal C. Khanra and Abir De Sarkar, "Impurity and Support Effects on the surface composition and the energetics of CO+NO reaction over Pt-Rh/CeO2 nanocatalysts", International Journal of Modern Physics B, 17, 4831 – 4839, 2003.                                                                                                                                                                                           

  39. Abir De Sarkar and Badal C. Khanra, "Influence of sulphur on the shell composition of Pt-Rh nanocatalysts : a theoretical model", Chemical Physics Letters, 353, 426 – 430, 2002.                                                                                                                                                                                               

  40. Abir De Sarkar and Badal C. Khanra, "Effect of temperature and adsorbates on the composition profile of Pt-Rh nanocatalysts: a comparative study ", Physica B, 315, 82 – 87, 2002.                                                                                                                                                                                         

  41. A. De Sarkar and Badal C. Khanra, "MC model studies of Ceria-metal interaction in Pt-Rh nanocatalysts", Indian Journal of Chemistry, 41A, 1784 – 1788, 2002.                                                                                                                                                                                                                                  

  42. Abir De Sarkar and Badal C. Khanra , "Microkinetic model studies of alloying effects on the CO+NO+O2 reactions over Pt-Rh nanocatalysts ", Indian Journal of Chemistry, 43A, 464 – 472, 2004.                                                                                                                                                                      

  43. Abir De Sarkar and Badal C. Khanra , "Model studies on segregation and catalytic properties of supported Pt-Rh nanocatalysts", Indian Journal of Chemistry, 43A, 1033 – 1038, 2004.

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