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Prof. Abir De Sarkar

Professor (Scientist-F)

I pursue research in the realm of Computational Nanoscience using density functional theory based approaches. Energy conversion based on 2D Materials: Artificial photosynthesis, photocatalysis (Light harvesting), Nanopiezotronics, Piezoelectricity (mechanical to electrical energy conversion), Thermoelectricity (thermal to electrical energy conversion), carrier mobility, optoelectronic and photophysical properties, band gap and edge engineering in nanomaterials, Nanocatalysis (Activation and conversion of CO2 and hydrocarbons on nanosystems), Gas sensors
Methods: First principles (ab initio) based approaches, density functional theory, Ab initio transport calculations, Quantum Physics, Monte Carlo simulation



CONTACT INFORMATION :

Research Interest

  • Prof. Abir De Sarkar and his research group pursue research on low dimensional materials for different kinds of energy conversion and next-generation electronics. The workhorse employed in the scientific computations mainly comprise of density functional theory-based approaches. Apart from the independent pursuit of research in the realm of Computational Nanoscience, the group collaborates with experimentalists and provides them with a strong theoretical support. Details are accessible at the group webpage, www.abirdesarkar.com.
  • Computational Nanoscience: Nanomaterials for energy, Gas sensors, Band gap engineering in nanomaterials Methods: First principles (ab initio) based approaches (DFT), Ab initio transport calculations, Quantum Physics & Materials Science, Monte Carlo simulation.

Research Highlights

  • DST acknowledged the work by Prof. Abir De Sarkar & his Ph.D. student, Manish Kumar Mohanta in their recent publications in Nanoscale and American Chemical Society have demonstrated induction of superhigh out-of-plane piezoelectricity via stacking one monolayer over the other in the 2D nanostructure.

    The induction of this phenomenon is based on two-dimensional van der Waals heterostructure (vdWH) comprising of 2D monolayers, the vdWH is a new approach in materials design where different monolayers having complimentary properties are combined together to surmount their intrinsic limitations. When two monolayers are stacked over one another to constitute a vdWH, various factors affect the electronic properties. The dipoles arising at the interface due to the large charge density difference between the two constituent monolayers extend out into the interlayer region, which result in such an ultrahigh value in out-of-plane piezoelectricity. In their work funded by the Department of Science and Technology under Nanomission and Council of Scientific and Industrial Research (CSIR), India the researchers have predicted that predicted that the the out-of-plane piezoelectric coefficient of the materials designed by them will reach as high as 40.33 pm/V, which is very high as compared to the bulk materials, such as wurzite AlN (5.1 pm/V), GaN (3.1 pm/V), commonly used in industry.

    https://dst.gov.in/computer-based-nanomaterials-inst-mohali-can-show-future-nano-electronics

    Prof. Abir De Sarkar has been in National News this year (2020) for his research activities on piezoelectricity in 2D materials.

    https://indiaeducationdiary.in/computer-based-nano-materials-by-inst-mohali-can-show-the-future-of-nano-electronics/

  • This work, performed by Mr. Manish Kumar Mohanta and Prof. Abir De Sarkar, introduces the HfN2 monolayer as an exceptionally promising valleytronic material having valley properties complementary to that of Group VI TMDC. This is a report on valley contrasting physics and valley spin splitting (VSS) at the conduction band (CB), which would strongly motivate experimentalists to synthesize and explore this predicted two-dimensional material.

    More Info:

    Manish Kumar Mohanta and Abir De Sarkar
    Phys. Rev. B 102, 125414 – Published 9 September 2020

  • Prof. Abir De Sarkar and group have shown that the 2D Janus TMTC monolayers and their bilayers straddle giant Rashba spin-splitting and ultrahigh piezoelectricity, thereby making them immensely promising candidates in the next-generation electronics, piezotronics, spintronics, flexible electronics, and piezoelectric devices.

    More Info: 
    • Raihan Ahammed
      • , 
    • Nityasagar Jena
      • , 
    • Ashima Rawat
      • , 
    • Manish K. Mohanta
      • , 
    • Dimple
      • , and 
    • Abir De Sarkar*                                                                                                                                         
    • Publication Date:September 10, 2020
      https://doi.org/10.1021/acs.jpcc.0c05134





    •   
  • Prof. Abir De Sarkar and his research group pursue research on low dimensional materials for different kinds of energy conversion and next-generation electronics. The workhorse employed in the scientific computations mainly comprise of density functional theory-based approaches. Apart from the independent pursuit of research in the realm of Computational Nanoscience, the group collaborates with experimentalists and provides them with a strong theoretical support. Details are accessible at the group webpage, www.abirdesarkar.com.

PhD Students

  • MS. FATHIMA I S

    Email: fathima.ph20246@inst.ac.in

    Reg. No.: PH20246

    Working Since Aug, 2020

  • MS. HARSHITA SEKSARIA

    Email: harshita.ph20247@inst.ac.in

    Reg. No.: PH20247

    Working Since Aug, 2020

  • MR. NILAKANTHA TRIPATHY

    Email: nilakantha.ph20248@inst.ac.in

    Reg. No.: PH20248

    Working Since Aug, 2020

  • Ms. Ashima Rawat

    Email: ashima.ph16203@inst.ac.in

    Reg. No.: PH16203

    Working Since Aug, 2016

  • Mr. Amal Kishore

    Email: amal.ph19236@inst.ac.in

    Reg. No.: PH19236

    Working Since Jan, 2020

  • Ms. Anu Arora

    Email: anu.ph19228@inst.ac.in

    Reg. No.: PH19228

    Working Since Jan, 2020

  • Mr. MANISH KUMAR MOHANTA

    Email: manish.ph16239@inst.ac.in

    Reg. No.: PH16239

    Working Since Jan, 2017

  • Mr. Raihan Ahammed

    Email: raihan.ph18203@inst.ac.in

    Reg. No.: PH18203

    Working Since Aug, 2018

  • Mr. Pradip Nandi

    Email: pradip.ph19226@inst.ac.in

    Reg. No.: PH19226

    Working Since Aug, 2019

PhD Students

  • Dr. Nityasagar Jena

    Email: nityasagar.ph14216@inst.ac.in

    Reg. No.: He has joined a coveted postdoctoral position on a Graphene Flagship project spanning across Germany, France and Belgium. It happens to be the biggest scientific research initiative in Europe with a budget of > €11 billion

  • Dr. Dimple

    Email: dimple.dimple@univ-lorraine.fr

    Reg. No.: PH14209; CNRS Postdoctoral Fellow, Nancy, France


Post Doc Fellows

  • Dr. Seema Gautam

    Email: seema.pdf1512@inst.ac.in

    Reg. No.: Assistant Professor at Chandigarh University, Punjab


  1. Group-IV(A) Janus dichalcogenide monolayers and their interfaces straddle gigantic shear and in-plane piezoelectricity: Pradip Nandi,Ashima Rawat,Raihan Ahammed,Nityasagar Jena,Abir De Sarkar, (2021) Nanoscale, (accepted): . DOI: 10.1039/D0NR07027K

  2. 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*,Amitava Patra*, (2020) J. Phys. Chem. C 2020, 124, 48, 26434–26442, . DOI: 10.1021/acs.jpcc.0c07083

  3. 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, (2020) Applied Surface Science, 540: 148389. DOI: https://doi.org/10.1016/j.apsusc.2020.148389

  4. 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, (2020) Nanoscale, 2020,12, 22645-22657, . DOI: 10.1039/D0NR07000A

  5. 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, Abir De Sarkar, (2020) Nanotechnology, 31: 495208. DOI: 10.1088/1361-6528/abaf20

  6. 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*, (2020) J. Phys. Chem. C 2020, 124, 39, 21250–21260, . DOI: 10.1021/acs.jpcc.0c05134

  7. Coupled spin and valley polarization in monolayer HfN2 and valley-contrasting physics at the HfN2 -WSe2 interface: Manish Kumar Mohanta and Abir De Sarkar*, (2020) PHYSICAL REVIEW B, 102: 125414. DOI: 10.1103/PhysRevB.102.125414

  8. 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*, (2020) Phys. Chem. Chem. Phys., 2020,22, 21275-21287, . DOI: 10.1039/D0CP02999H

  9. 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, (2020) J. Phys. Chem. C 2020, 124, 36, 19793–19801, . DOI: 10.1021/acs.jpcc.0c04774

  10. 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/grap: Manish Kumar Mohanta, Abir De Sarkar, (2020) Applied Surface Science, 526: 146749. DOI: 10.1016/j.apsusc.2020.146749

  11. 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, Abir De Sarkar*, (2020) Physica E, 124: 114222. DOI: 10.1016/j.physe.2020.114222

  12. 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, Hirendra N. Ghosh, (2020) ACS Applied Energy Materials, 3: 5153−5162. DOI: 10.1021/acsaem.9b02314

  13. 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,Abir De Sarkar*, (2020) Journal of Physics: Condensed Matter, . DOI: 10.1088/1361-648X/ab8d73

  14. Nanoscale Interfaces of Janus Monolayers of Transition Metal Dichalcogenides for 2D Photovoltaic and Piezoelectric Applications: 1. Ashima Rawat, Manish Kumar Mohanta, Nityasagar Jena, Dimple, Raihan Ahammed, Abir De Sarkar*, (2020) Journal of Physical Chemistry C, . DOI: 10.1021/acs.jpcc.0c02199

  15. 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*, (2020) ACS Applied Materials & Interfaces, 12: 18123-18137. DOI: 10.1021/acsami.0c00864

  16. 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*, (2020) Journal of Applied Physics, 127: 145101. DOI: 10.1063/1.5131845

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

  18. 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*, (2020) J. Phys.: Condens. Matter 32 315301, . DOI: 10.1088/1361-648X/ab7e5f

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

  20. Interfacing Boron Monophosphide with Molybdenum Disulfide for an Ultrahigh Performance in Thermoelectrics, Two-Dimensional Excitonic Solar Cells, and Nanopiezotronics: Manish Kumar Mohanta, Ashima Rawat, Nityasagar Jena, Dimple, Raihan Ahammed, Abir De Sarkar*, (2020) ACS Applied Materials & Interfaces, 12: 3114-3126. 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, Ramendra Sundar Dey*, (2020) Applied Surface Science, 509: 145375. DOI: 10.1016/j.apsusc.2020.145375

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

  23. 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,Abir De Sarkar*, (2020) Applied Surface Science, 499: 143894. DOI: 10.1016/j.apsusc.2019.143894

  24. Single-phase Ni5P4-Copper foam superhydrophilic and aerophobiccore-shell nanostructures for efficient hydrogen evolution reaction: Manisha Das, Nityasagar Jena, Taniya Purkait, Navpreet Kamboj, Abir De Sarkar, Ramendra Sundar Dey*, (2019) Journal of Materials Chemistry A, 10.1039/C9TA06729A: . DOI: 10.1039/C9TA06729A

  25. Superhigh out-of-plane piezoelectricity, low thermal conductivity and photocatalytic abilities in ultrathin 2D van der Waals heterostructures of Boron Monophosphide and Gallium Nitride: Manish Kumar Mohanta, Ashima Rawat, Dimple, Nityasagar Jena, Raihan Ahammed,Abir De Sarkar*, (2019) Nanoscale, 11: 21880-21890. DOI: 10.1039/C9NR07586K

  26. Valley drift and valley current modulation in a strained monolayer MoS2: Nityasagar Jena, Dimple, Raihan Ahammed, Ashima Rawat, Manish Kumar Mohanta,Abir De Sarkar, (2019) Physical Review B, 110: 165413. DOI: 10.1103/PhysRevB.100.165413

  27. Solar Energy Harvesting in Type II van der Waals Heterostructures of Semiconducting Group III Monochalcogenide Monolayers: Ashima Rawat, Raihan Ahammed, Dimple Sharma, Nityasagar Jena, Manish Kumar Mohanta,Abir De Sarkar*, (2019) Journal of Physical Chemistry C, 123: 12666-12675. DOI: https://doi.org/10.1021/acs.jpcc.9b03359

  28. Nano-hives for plant stimuli controlled targeted iron fertilizer application: Pulkit Bindra,Kamaljit Kaur,Ashima Rawat,Abir De Sarkar,Monika Singh,Vijayakumar S.*, (2019) Chemical Engineering Journal, 375: 121995.. DOI: 10.1016/j.cej.2019.121995

  29. A comprehensive study in carrier mobility and artificial photosynthetic properties in Group VI B transition metal dichalcogenide monolayers: Ashima Rawat, Nityasagar Jena, Dimple,Abir De Sarkar*, (2018) Journal of Materials Chemistry A, 6: 8693-8704. DOI: 10.1039/C8TA01943F

  30. Emergence of high piezoelectricity along with robust electron mobility in Janus structures in semiconducting Group IVB dichalcogenide monolayers: Dimple, Nityasagar Jena, Ashima Rawat, Raihan Ahammed, Manish Kumar Mohanta, Abir De Sarkar*, (2018) Journal of Materials Chemistry A, 6: 24885-24898. DOI: 10.1039/C8TA08781D

  31. Electronic structure modification of the KTaO3 single-crystal surface by Ar+ bombardment: N. Wadehra,R. Tomar,S. Halder,M. Sharma,I. Singh,N. Jena,B. Prakash,A. D. Sarkar,C. Bera,A. Venkatesan,S. Chakraverty, (2017) Physical Review B, 96: 115423(6). DOI: 10.1103/PhysRevB.96.115423

  32. Truxene based Porous, Crystalline Covalent Organic Frameworks and it’s Applications in Humidity Sensing: Harpreet Singh, Vijay K. Tomer, Nityasagar Jena, Indu Bala, Nidhi Sharma, Devadutta Nepak, Santanu Pal*, (2017) Journal of Materials Chemistry A, 5: 21820-21827. DOI: 10.1039/C7TA05043G

  33. Strain and pH facilitated artificial photosynthesis in monolayer MoS2 nanosheet: Dimple, Nityasagar Jena, Ashima Rawat, Abir De Sarkar*, (2017) Journal of Materials Chemistry A, 5: 22265-22276. DOI: 10.1039/C7TA06747J

  34. Compressive strain induced enhancement in thermoelectric-power-factor in monolayer MoS2 nanosheet: Dimple, Nityasagar Jena,Abir De Sarkar, (2017) Journal of Physics: Condensed Matter, 29: 225501. DOI: 10.1088/1361-648X/aa6cbc

  35. Electronic and Transport behavior of doped Armchair Silicene Nanoribbon Exhibiting Negative Differential Resistances and its FET Performance: Sukhbir Singh,Abir De Sarkar,Bijender Singh,Inderpreet Kaur, (2017) RSC Advances, 1: 12783–12792. DOI: 10.1039/C6RA27101D

  36. 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: Sukhbir Singh,Abir De Sarkar,Inderpreet Kaur, (2017) Materials Research Bulletin, 87: 167–176. DOI: 10.1016/j.materresbull.2016.11.038

  37. Strain Induced Optimization of Nanoelectromechanical Energy Harvesting and Nanopiezotronic Response in MoS2 Monolayer Nanosheet: Nityasagar Jena, Dimple, Shounak Dhananjay Behere,Abir De Sarkar*, (2017) Journal of Physical Chemistry C, 121: 9181–9190. DOI: https://doi.org/10.1021/acs.jpcc.7b01970

  38. Controlled formation of nanostructures on MoS2 layers by focused laser irradiation: Renu Rani, Dimple, Nityasagar Jena, Anirban Kundu,Kiran Shankar Hazra*,Abir De Sarkar*, (2017) Applied Physics Letters, 110: 083101. DOI: 10.1063/1.4976692

  39. Nano-structured hybrid Molybdenum Carbides / Nitrides generated in-situ for HER Applications;: Rajinder Kumar, Ritu Rai, Seema Gautam, Abir De Sarkar, N. Tiwari, Shambhu Nath Jha, Dibyendu Bhattacharyya, Ashok K Ganguli,Vivek Bagchi*, (2017) J. Mater. Chem. A,, . DOI: 10.1039/C7TA01815K

  40. Dual response of graphene based ultrasmall molecular junction to defect engineering: K.-P. Dou, X.-X. Fu,R.-Q. Zhang,Abir De Sarkar, (2016) Nanoresearch, 9: 1480–1488. DOI: 10.1007/s12274-016-1044-7

  41. A systematic investigation on acetylene activation and hydracyanation of the activated acetylene on Au_n (n=3-10) clusters via density functional theory: Seema Gautam,Abir De Sarkar, (2016) Phys. Chem. Chem. Phys, 18: 13830-13843. DOI: 10.1039/C6CP01714B

  42. Influence of Boron Substitution on Conductance of Pyridine- and Pentane-Based Molecular Single Electron Transistors: First-Principles Analysis: A. Srivastava, B. Santhibhushan, V. Sharma, K. Kaur, Md. Shahzad Khan, Madura Marathe,Mohd. Shahid Khan, Abir De Sarkar, (2016) J of Electronic Materials, 45: 2233–2241. DOI: https://doi.org/10.1007/s11664-015-4287-2

  43. Tailoring the transmission lineshape spectrum of zigzag graphene nanoribbon based heterojunctions via controlling their width and edge protrusions: K.P. Dou, X.X. Fu,R.Q. Zhang, Abir De Sarkar, (2015) Nanoscale, 7: 20003-20008.. DOI: 10.1039/C5NR05736A

  44. Functionalization of hydrogenated graphene by polylithiated species for efficient hydrogen storage: T. Hussain, Abir De Sarkar, R. Ahuja, (2014) International Journal of Hydrogen Energy, 39: 2560-2566. DOI: https://doi.org/10.1016/j.ijhydene.2013.11.083

  45. Screening study of light-metal and transition-metal-doped NiTiH hydrides as Li-ion battery anode materials: Z. Qian, X. Jiang, T. A. Maark, M. D. Deshpande, M. Bououdina, B. Johannson, R. Ahuja,Abir De Sarkar, (2014) Solid State Ionics, 258: 88-91. DOI: 10.1016/j.ssi.2014.02.007

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

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

  48. Shear strain induced indirect to direct transition in band gap in AlN monolayer nanosheet: P. Liu,R. Ahuja, (2014) Computational Materials Science, 86: 206-210.

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

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

  51. Hydrogen storage in polylithiated BC3 monolayer sheet: Y. Li, T. Hussain,R. Ahuja, (2013) Solid State Communications, 170: 39-43.

  52. TiO2 based gas sensor: a possible application to SO2: J. Nisar*, Z. Topalian, L. Osterlund, R. Ahuja, (2013) ACS Appl. Mater. Interfaces, 5: 8516–8522.

  53. Size dependent catalytic effect of TiO2 clusters in water dissociation: Haisheng Li, Qiang Sun, Yu Jia, Rui-Qin Zhang,Hongbo Du, (2013) Journal of Molecular Catalysis A, 366: 163-170.

  54. Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage: B. Pathak, R. Ahuja,Y. Li, (2013) Applied Physics Letters, 102: 243905.

  55. Pure and Li-doped NiTiH: potential anode materials for Li-ion rechargeable batteries: Z. Qian,T. A. Maark, X. Jiang, M. Deshpande, M. Bououdina, R. Ahuja, (2013) Applied Physics Letters, 103: 033902.

  56. Hexagonal boron nitride sheet decorated by polylithiated species for efficient and reversible hydrogen storage: T. Hussain,T. W. Kang, R. Ahuja, (2013) Science of Advanced Materials, 5: 1-7.

  57. Strain induced Li functionalized graphane as a high capacity hydrogen storage material: Tanveer Hussain,Rajeev Ahuja, (2012) Applied Physics Letters, 101: 103907 (5 pages).

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

  59. Excited state property of silicon quantum dots: R. Q. Zhang,Thomas A. Niehaus, Thomas Frauenheim, (2012) Physica Status Solidi B, 249: 401-412.

  60. Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material: Rajeev Ahuja,Tanveer Hussain, Tuhina Adit Maark, (2012) Applied Physics Letters, 101: 243902 (4 pages).

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

  62. First-principles study on the origin of ferromagnetism in n-type Cu-doped ZnO: R.Q. Zhang,D. Q. Fang, (2012) Solid State Communications, 152: 1057–1060.

  63. Strain induced band dispersion engineering in silicon nanosheet: Chao Zhang,Rui-Qin Zhang, (2011) Journal of Physical Chemistry C, 115: 23682.

  64. Surface nitrogenation induced thermal conductivity attenuation in silicon nanowires: H. P. Li,R. Q. Zhang, (2011) Europhys. Lett., 96: 56007.

  65. Intramolecular Torsion Based Molecular Switch Functionality Enhanced in π-Conjugated Oligomolecules by a π-Conjugated Pendant Group: K. P. Dou,C. L. Wang, R. Q. Zhang, (2011) Journal of Physical Chemistry C, 115: 13911- 13918.

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

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

  68. Conductivity enhancement by surface chemistry in silicon nanowires: Rui-Qin Zhang, Kun-Peng Dou, (2011) Nanoscience & Nanotechnology-ASIA, 1: 177.

  69. The electronic transparency of a single CO molecule at contact: Francisco Ample, Christian Joachim, (2010) Chemical Physics Letters,, 484: 237 – 241.

  70. Conformational dependence of tag inducedintramolecular STM contrast in hexaphenylbenzene molecules": Carlos Manzano, We-Hyo Soe, Natarajan Chandrasekhar,Andre Gourdon,Christian Joachim, (2009) Surface Science Letters, 603: L57-L61.

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

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

  73. CO oxidation and NO reduction over supported Pt-Rh and Pd-Rh nanocatalysts : A comparative study: Badal C. Khanra, (2005) Journal of Molecular Catalysis A, 229: 25 – 29.

  74. Microkinetic model studies of impurity effects on CO+O2, CO+NO and CO+NO+O2 reactions on supported Pt-Rhnanocatalysts", Chemical Physics Letters: Badal C. Khanra, (2004) Chemical Physics Letters, 384: 339 – 343.

  75. Microkinetic model studies of alloying effects on the CO+NO+O2 reactions over Pt-Rh nanocatalysts: Badal C. Khanra, (2004) Indian Journal of Chemistry, 43A: 464 – 472.

  76. Model studies on segregation and catalytic properties of supported Pt-Rh nanocatalysts: Badal C. Khanra, (2004) Indian Journal of Chemistry, 43A: 1033 – 1038.

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

  78. Influence of sulphur on the shell composition of Pt-Rh nanocatalysts : a theoretical model: Badal C. Khanra, (2002) Chemical Physics Letters, 353: 426 – 430.

  79. Effect of temperature and adsorbates on the composition profile of Pt-Rh nanocatalysts: a comparative study: Badal C. Khanra, (2002) Physica B, 315: 82 – 87.

  80. MC model studies of Ceria-metal interaction in Pt-Rh nanocatalysts: Badal C. Khanra, (2002) Indian Journal of Chemistry,, 41A: 1784 – 1788.

  1. Modeling Silicon Nanostructure Surface Functionalization for Biological Detections: R.-Q. Zhang, (2012) (Chapter 3), Print ISBN 978-94-007-4947-4, Online ISBN 978-94-007-4948-1, 33-51. DOI: (http://link.springer.com/chapter/10.1007/978-94-007-4948-1_3)

  2. Theoretical Studies on Formation, Property Tuning and Adsorption of Graphene Segments, Physics and Applications of Graphene - Theory, Sergey Mikhailov (Ed.), InTech: R.Q. Zhang, (2011) (Chapter 1), ISBN: 978-953-307-152-7, . DOI: Available at

Fundings

  • CO2 and hydrocarbon conversion on Mo-based nanocatalysts 2 years, DST-SERB (NPDF)
    Funding Amount: 2 lacs research grant per year + NPDF Fellowship
    PI: Prof. Abir De Sarkar
  • Atomic-scale investigation of the nanopiezotronic properties in semiconducting transition metal dichalcogenide monolayers via first-principles electronic structure methods 3 years, DST (Nanomission), GoI
    Funding Amount: Rs. 56,29,600
    PI: Prof. Abir De Sarkar

  • 2004

    Ph.D.

    Saha Institute of Nuclear Physics (SINP), Kolkata, India

  • 2000

    Post M.Sc. in Physics

    (Course work prior to Ph.D.), SINP, Kolkata, India

  • 1999

    M.Sc. in Physics

    (Calcutta University, India) (First Class First: Rank 1) (Recipient of President's medal for having topped all the postgraduate disciplines)

  • 1997

    B.Sc. (Hons) in Physics

    (First class), St. Xavier’s College, Kolkata, Calcutta University, India (Awarded National Scholarship)

  • 2000

    NET-CSIR Qualified

    GATE-2000 (97.84 percentile, All India Rank - 34),

  • 1994

    Completed Higher Secondary

    (10+2), (Rank 75, Awarded National Scholarship )

  • Professor (Scientist-F):Institute of Nano Science and Technology, Phase 10, Mohali, Punjab - 160062 (January 2020 to Present till date )

  • Associate Professor (Scientist E):Institute of Nanoscience and Technology (INST), Habitat Centre, Phase-X, Sector-64, Mohali-160 062, Punjab, India (March 2014 to December 2019 )

  • Assistant Professor, Department of Physics:Central University of Rajasthan, Tehsil: Kishangarh, Dist. Ajmer, India (April 2013 to March 2014 )

  • Wenner-Gren Researcher/Forskare at KTH (Royal Institute of Technology), Stockholm,:Sweden & Uppsala University, Uppsala, Sweden (August 2011 to April 2013 )

  • Senior Research Associate at the Department of Materials Science and Engineering:City University of, Hong Kong (June 2010 to June 2011 )

  • Research Scientist & Engineer on a A*STAR Visiting Investigator Program (VIP) between CEMES-CNRS, Toulouse, France and A*STAR:Singapore at the Institute of Materials Research and Engineering (IMRE-A*STAR), Singapore (May 2005 to May 2010 )

  • Max Planck Postdoctoral Fellow:Fritz Haber Institute of the Max-Planck Society, Berlin, Germany (May 2004 to April 2005 )

  • Completed Ph.D. in Physics in April, 2004 from the Saha Institute of Nuclear Physics:DAE Institute, Kolkata (February 2000 to May 2004 )

Awards & Honours

  • Awarded Junior Research Fellowship between August, 1999 and August, 2001; Awarded Senior Research Fellowship between September, 2001 and April, 2004 by the Saha Institute of Nuclear Physics (SINP), Kolkata, India
  • Awarded National Scholarship on the basis of performance in B.Sc. (Honors) in Physics, i.e., (10+2+3) examination, held in 1997
  • Awarded National Scholarship on the basis of performance in the Higher Secondary, i.e., (10+2) examination, held in 1994
  • Qualified the National Eligibility Test (NET) in 2000, a national level competitive examination, conducted by the Council of Scientific-and-Industrial Research (CSIR), India; Awarded Joint CSIR-Junior Research Fellowship (JRF) and Eligibility for Lecturership in Physical Sciences under the CSIR-scheme.
  • Obtained 97.84 percentile in Graduate Aptitude Test in Engineering, 2000 (GATE-2000), a national level competitive examination, conducted by the Indian Institute of Technology (IIT). All India Rank - 34
  • Awarded Postdoctoral Fellowship by the Wenner-Gren Stiftelserna/Foundation, Sweden
  • Awarded Max-Planck (postdoctoral) Fellowship at the Fritz-Haber-Institut der Max-Planck-Gesellschaft (Fritz Haber Institute of the Max Planck Society),Berlin-Dahlem, Germany from 2004 to 2005
  • Recipient of President of India, Medal for the year 2000 for having topped all the postgraduate disciplines in the Calcutta University, Kolkata, India.

  • Prof. CNR Rao Award for Excellence in Nanoresearch for the year


Professional Recognitions

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