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Publication

2022

80. "Coupled spin-valley, Rashba Effects and Hidden Persistent Spin Polarization in WSi2N4 Family"
S. Sheoran, D. Gill, A. Phutela, S. Bhattacharya
(under review)

79. "Electrocatalytic Study for Hydrogen Evolution Reaction on MoS2/BP and MoSSe/BP in Acidic Media"
A. Singh, P. Bhumla, M. Jain, S. Bhattacharya
(under review)

78. "Synergistic effect of work function and acoustic impedance mismatch for improved thermoelectric performance in GeTe-WC composite"
A. Kumar, P. Bhumla, A. Kosonowski, K. Wolski, S. Zapotoczny, S. Bhattacharya*, K. T. Wojciechowski*
(under review)

77. "Exploring Strong and Weak Topological States on Isostructural Substitutions in TlBiSe2"
A. Phutela, P. Bhumla, M. Jain, S. Bhattacharya
(under review)

76. "SO3 decomposition over silica modified β–SiC supported CuFe2O4 catalyst: Effects of Si treated support and Fe-O-vacancy-Cu on catalyst activity"
S. Tomar, D. Gill, K. Kondamudi, S. Upadhyayula, S. Bhattacharya
Nanoscale 14, 6876 (2022)

75. "Chalcogenide Perovskites (ABS3; A=Ba, Ca, Sr, and B=Hf, Sn): An Emerging Class of Semiconductors for Optoelectronics"
P. Basera, S. Bhattacharya
J. Phys. Chem. Lett. 13, 6439 (2022)

74. "Emergence of cubic ordered full-plane persistent spin textures in lead-free materials"
S. Sheoran, P. Bhumla, S. Bhattacharya
Phys. Rev. Mater. (minor revision)

73. "Sn/Ge Substitution in ((CnH2n−1NH3)2PbI4; n=3-6): An Emerging 2D Layered Hybrid Perovskites with Enhanced Optoelectronic Properties"
D. Gill$, G. Yadav$, S. Bhattacharya
J. Phys. Chem. C (ASAP article)

$Equally contributed

72. "Organogel-assisted porous organic polymer embedding Cu NPs for selectivity control in the semi hydrogenation of alkynes"
R. Paul$, S. C. Shit$, A. Singh$, R. J. Wong, D. Q. Dao, B. Joseph, W. Liu*, S. Bhattacharya*, J. Mondal*
Nanoscale 14, 1505 (2022)

$Equally contributed

71. "Low-Cost Scalable Preparation of Ultrathin Boron Nanosheets and their Catalytic Application"
H. Chand, A. Kumar$, P. Bhumla$, B. R. Naik$, V. Balakrishnan, S. Bhattacharya*, V. Krishnan*
Adv. Mater. Interf. (Accepted)

$Equally contributed

70. "Excitonic and Polaronic Effects in Lead Free Double Perovskites from Manybody Perturbation Theory"
M. Jain, P. Bhumla, M. Kumar, S. Bhattacharya
J. Phys. Chem. C 126, 6753 (2022)

69. "Ru-Single Atom Decorated Ordered Mesoporous Polymer for High Yield Synthesis of Sugar Alcohols under Microwave Conditions"
A. Modak$, D. Gill$, A. Mankar, V. Bhasin, C. Nayak, K. K. Pant, S. Bhattacharya
(under review)

$Equally contributed

68. "Nanostructured Catalyst Comprising Atomically Precise Ruthenium Nanoparticles Enables Efficient Production of Primary Amines at Room Temperature"
D. Chandra*, S. Saini, A. Bhaumik, S. Bhattacharya*, M. Hara*
(under review)

67. "Metalated Porous-Organic-Polymer Renders Mustard-Gas Simulant Harmless: Core Planarity Matters"
R. Paul$, C. Sarkar$, M. Jain$, S. Xu, K. Borah, D. Q. Dao, C. Pao, S. Bhattacharya*, J. Mondal*
Chem. Commun. 58, 7789 (2022)

$Equally contributed

66. "Rashba spin splitting and anomalous spin textures in the bulk ferroelectric oxide perovskite KIO3"
S. Sheoran, M. Kumar, P. Bhumla, S. Bhattacharya
Mater. Adv. 3, 4170 (2022)
(This article is selected for cover page)

2021

65. "Origin of Rashba Spin-splitting and Strain Tunability in Ferroelectric Bulk CsPbF3"
P. Bhumla, D. Gill, S. Sheoran, S. Bhattacharya
J. Phys. Chem. Lett. 12, 9539 (2021)

64. "Exploring Exciton and Polaron Dominated Photo-physical Phenomena in Ban+1ZrnS3n+1 (n=[1,3]) Ruddlesden-Popper Phases from Manybody Perturbation Theory"
D. Gill, A. Singh, M. Jain, S. Bhattacharya
J. Phys. Chem. Lett. 12, 6698 (2021)

63. "Optoelectronic Properties of Chalcogenide Perovskites from Manybody Perturbation Theory"
M. Kumar, A. Singh, D. Gill, S. Bhattacharya
J. Phys. Chem. Lett. 12, 5301 (2021)

62. "Unraveling the Structural and Morphological Stability of Oxygen Vacancy Engineered Leaf-Templated CaTiO3 towards Photocatalytic H2 Evolution and N2 Fixation Reactions"
A. Kumar, M. Kumar, V. N. Rao, S. Bhattacharya*, V. Krishnan*
J. Mater. Chem. A 9, 17006 (2021)

61. "Engineering Electronic Structure and Lattice Dynamics to Achieve Enhanced Thermoelectric Performance of Mn-Sb Co-doped GeTe"
A. Kumar*, P. Bhumla, T. Parashchuk, S. Baran, S. Bhattacharya*, K. T. Wojciechowski*
Chem. Mater. 33, 3611 (2021)

60. "Theoretical Insights of Excitonic Effect in Lead Bromide Perovskites"
M. Jain, D. Gill, P. Bhumla, P. Basera, S. Bhattacharya
Appl. Phys. Lett. 118, 192103 (2021)

59. "MoS2 and Janus (MoSSe) Based 2D van der Waals Heterostructures: Emerging Direct Z-scheme Photocatalysts"
A. Singh, M. Jain, S. Bhattacharya
Nanoscale Adv. 3, 2837 (2021)

58. "Study of Linear and Nonlinear Optical Properties of Excitons in Primary Cyclic Ammonium (CnH2n-1NH2; n= 3 to 8) Based Inorganic-Organic Hybrid Semiconductor Series"
K.M. Dehury, P. K. Kanaujia, Md. Adnan, M. Kumar, S. Bhattacharya*, G. V. Prakash*
J. Phys. Chem. C 125, 6821 (2021)

57. "Lead-Free Alloyed Double Perovskite Nanocrystals of Cs2(NaxAg1-x)BiBr6 with Tunable Band Gap"
R. Lamba, P. Basera, S. Singh, S. Bhattacharya*, S. Sapra*
J. Phys. Chem. C 125, 1954 (2021)

56. "Role of Oxygen Vacancy Defects in the Regeneration of Deactivated CuO-Cu2O/In2O3 Nanocomposite Catalyst for Selective Electrochemical Reduction of CO2 to CO"
P. Devi, A. Singh, K. Malik, A. Verma, S. Bhattacharya*, J. P. Singh*
J. Electrochem. Soc. 168, 066518 (2021)

55. "Unravelling the Reactivity of Metastable Molybdenum Carbide Nanoclusters in C-H Bond Activation of Methane, Ethane and Ethylene"
S. Balyan, S. Saini, T. S. Khan*, K. K. Pant, P. Gupta*, S. Bhattacharya*, M. A. Haider*
Nanoscale 13, 4451 (2021)

54. "Interfacial Engineering at Nanoscale for Enhanced Electrocatalytic Water Splitting using MoSe2–Cu2S Nanoheterostructures"
Md. S. Hassan, P. Basera, S. Gahlawat, P. Ingole, S. Bhattacharya*, S. Sapra*
J. Mater. Chem. A 9, 9837 (2021)

53. "Metal-Organic Frameworks Functional Smart Textiles for Capture of Harmful Aromatic Pollutants from Ambient Air"
H. S. Jhinjer, A. Singh, S. Bhattacharya*, M. Jassal*, A. Agrawal*
J. Hazard. Mater. 411, 125056 (2021)

52. "Capturing excitonic and polaronic effects in lead iodide perovskites from many-body perturbation theory"
P. Basera, A. Singh, D. Gill, S. Bhattacharya
J. Mater. Chem. C 9, 17113 (2021)

51. "High-Throughput Screening for Bandgap Engineering by Sublattice Mixing of Cs2AgBiCl6 from First-Principles"
D. Gill, P. Bhumla, M. Kumar, S. Bhattacharya
J. Phys. Mater. 4, 025005 (2021)

50. "Theoretical Insights into C−H Bond Activation of Methane by Transition Metal Clusters: The Role of Anharmonic Effects"
P. Bhumla, M. Kumar, S. Bhattacharya
Nanoscale Adv. 3, 575 (2021)

49. "Sublattice Mixing in Cs2AgInCl6 for Enhanced Optical Properties from First-principles"
M. Kumar, M. Jain, A. Singh, S. Bhattacharya
Appl. Phys. Lett. 118, 021901 (2021)

48. "Insights into enhanced stability and activity of silica modified SiC supported iron oxide catalyst in sulfuric acid decomposition"
S. Pathak, S. Saini, K. Kondamudi, S. Upadhyayula, S. Bhattacharya
Applied Catalysis B: Environmental 284, 119613 (2021)

2020

47. "Electronic Effect in a Highly Efficient Ruthenium Catalyst Designed in Nanoporous N-Functionalized Carbon for Selective Hydrogenation of Heteroarenes"
D.Chandra*, S. Saini, S. Bhattacharya*, A. Bhaumik, K. Kamata, M. Hara*
ACS Appl. Mater. Interfaces 12, 52668 (2020)

46. "An Innovative Approach to Photo-Chemiresistive Sensing Technology: Surface Fluorinated SnO2 for VOCs Detection"
G. Bahuguna, I. Mondal, M. Verma, M. Kumar, S. Bhattacharya, R. Gupta, G. U. Kulkarni
ACS Appl. Mater. Interfaces 12, 37320 (2020)

45. "Understanding the Ionic Diffusivity in (Meta)Stable (Un)Doped Solid State Electrolyte from First-principles: A Case Study of LISICON"
D. Gill, M. Kumar, P. Basera, S. Bhattacharya
J. Phys. Chem. C 124, 17485 (2020)

44. "Understanding the Role of Sn Substitution and Pb-Vacancy in Enhancing the Stability of CH(NH2)2Pb1−X−YSnXVacYBr3: A hybrid Density Functional Approach"
M. Jain, A. Singh, P. Basera, M. Kumar, S. Bhattacharya
J. Mater. Chem. C 8, 10362 (2020)

43. "Theoretical Insights of Codoping to Modulate Electronic Structure of TiO2 and SrTiO3 for Enhanced Photocatalytic Efficiency"
M. Kumar, P. Basera, S. Saini, S. Bhattacharya
Sci. Rep. 10, 15372 (2020)

42. "Metastability Triggered Reactivity in Clusters at Realistic Conditions: A Case Study of N-doped (TiO2)n for Photocatalysis"
S. Saini, P. Basera, M. Kumar, P. Bhumla, S. Bhattacharya
J. Phys. Mater. 4, 015001 (2020)

41. "Reducing Lead-toxicity in MAPbI3:Why Sn Substitution Should be Preferred to Pb Vacancy for Optimum Solar Cell Efficiency "
P. Basera, M. Kumar, S. Saini, S. Bhattacharya
Phys. Rev. B 101, 054108 (2020)

40. "Enhanced Photoresponse due to Efficient Charge Transfer in 4-Aminothiophenol Functionalized MoSe2−CsPbBr3 Nanohybrids"
Md. S. Hassan, P. Basera, S. Bera, M. Mittal, S. Ray, S. Bhattacharya*, S. Sapra*
ACS Appl. Mater. Interfaces 12, 7317 (2020)

39. "Role of Defects in Photocatalytic Water Splitting: Monodoped vs Codoped SrTiO3"
M. Kumar, P. Basera, S. Saini, S. Bhattacharya
J. Phys. Chem. C 124, 10272 (2020)

38. "Importance of Many-Body Dispersion in the Stability of Vacancies and Antisites in Free-Standing Monolayer of MoS2 from First-Principles Approaches"
A. Singh, P. Basera, S. Saini, M. Kumar, S. Bhattacharya
J. Phys. Chem. C 124, 1390 (2020)

2019

37. "Selective Electrochemical Reduction of CO2 to CO on CuO/In2O3 Nanocomposite: Role of Oxygen Vacancies"
P. Devi, K. Malik, E. Arora, S. Bhattacharya,V. Kalendra, K. V. Lakshmi, A. Verma, J. P. Singh
Catal. Sci. Technol. 9, 5339 (2019)

36. "Band Gap Engineering in Cs2(NaxAg1−x)BiCl6 Double Perovskite Nanocrystals"
R. Singh, P. Basera, S. Bhattacharya*, S. Sapra*
J. Phys. Chem. Lett. 10, 5173 (2019)

35. "Self Energy and Excitonic Effect in (Un)Doped TiO2 Anatase: A Comparative Study of Hybrid DFT, GW and BSE to Explore Optical Properties"
P. Basera, S. Saini, S. Bhattacharya
J. Mater. Chem. C 7, 14284 (2019)

34. "Stabilization of Cubic Phase at Room Temperature in Pure Nano-Crystalline Zirconia Thin Films: A Combined Experimental and First-Principles Based Investigation"
P. Kalita, S. Saini, P. Rajput, S. N. Jha, D. Bhattacharyya, S. Ojha, D. K. Avasthi, S. Bhattacharya*, S. Ghosh*
Phys. Chem. Chem. Phys. 21, 22482 (2019)

33. "Stability of Non-Metal Dopants to Tune the Photo-Absorption of TiO2 at Realistic Temperatures and Oxygen Partial Pressures: A Hybrid DFT Study"
P. Basera, S. Saini, E. Arora, A. Singh, M. Kumar, S. Bhattacharya
Sci. Rep. 9, 11427 (2019)

32. "Unraveling Thermodynamic Stability, Catalytic Activity and Electronic Structure of [TMxMgyOz]+/0/− Clusters at Realistic Conditions: A Hybrid DFT and Ab Initio Thermodynamics Study"
S. Saini, P. Basera, E. Arora, S. Bhattacharya
J. Phys. Chem. C 123, 15495 (2019)

31. "Elucidating the Role of Temperature and Pressure to the Thermodynamic Stability of Charged Defects in Complex Metal-Hydrides: A Case Study of NaAlH4"
E. Arora, S. Saini, P. Basera, M. Kumar, A. Singh, S. Bhattacharya
J. Phys. Chem. C 123, 62 (2019)

30. "Elucidating the Origin of Magnetic Ordering in Ferroelectric BaTiO3-d Thin Film via Electronic Structure Modification"
S. Majumder, P. Basera, M. Tripathi, R. J. Choudhary*, K. Bapna, S. Bhattacharya*, D. Phase
J. Phys. Cond. Mat. 31, 205001 (2019)

2018

29. "Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures"
S. Saini, D. Sarker, P. Basera, S. Levchenko, L. Ghiringhelli, S. Bhattacharya
J. Phys. Chem. C 122, 16788 (2018).

28. "GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction"
F. Curtis, X. Li, T. Rose, A. Mayagoitia, S. Bhattacharya, L. Ghiringhelli, N. Marom
J. Chem. Theory Comput. 14, 2246 (2018).

27. "Evidence of Local Structural Influence on the Shape Driven Magnetic Anisotropy in Electronically Excited
Ni Nanoparticles Embedded in SiO2 Matrix"

D. Sarker, S. Bhattacharya, H. Kumar, P. Srivastava, S. Ghosh
Sci. Rep. 8, 1040 (2018)

2017

26. "Theoretical Evidence for Unexpected O-rich Phases at Corners of MgO Surfaces"
S. Bhattacharya*, D. Berger, K. Reuter, L. Ghiringhelli, S. Levchenko*
Phys. Rev. Materials (Rapid Commun.) 1, 071601(R) (2017)

2016

25. "Report on the Sixth Blind Test of Organic Crystal Structure Prediction Methods"
A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya et al.
Acta Cryst. B72, 439 (2016)

24. "Triggering of Spin-Flipping-Modulated Exchange Bias in FeCo Nanoparticles by Electronic Excitation"
D. Sarker, S. Bhattacharya, P. Srivastava, S. Ghosh
Sci. Rep. 6, 39292 (2016)

23. "A Fast and Effective Approach for Reversible Wetting-Dewetting Transitions on ZnO Nanowires"
K. Yadav, B. R. Mehta, S. Bhattacharya, J. P. Singh
Sci. Rep. 6, 35073 (2016)

22. "Unraveling the Role of Vacancies in the potentially Promising Thermoelectric Clathrates Ba8ZnxGe46−x−yy"
A. Bhattacharya, S. Bhattacharya
Phys. Rev. B 94, 094305 (2016)

21. "Micro-Structural Origin of Elongation in Swift Heavy Ion Irradiated Ni Nanoparticles : A Combined EXAFS and DFT Study"
D. Sarker, S. Bhattacharya , S. Ghosh, P. Srivastava
Acta Materialia 121, 37 (2016)

20. "Atomic, Electronic, and Magnetic Properties of Bimetallic ZrCo Clusters: A First-Principles Study"
D. Chattaraj, S. Bhattacharya , S. Dash, C. Majumder
J. Appl. Phys. 120, 094301 (2016)

19. "Unraveling the Origin of Enhanced Field Emission from Shape Engineered FeCo Nanoparticles
Embedded in a SiO2 Matrix: A Combined Experimental and First-Principles Based Study"
D. Sarker, S. Bhattacharya et al.
ACS Appl. Mater. Interfaces 8, 4994 (2016)

2015

18."Exploring N-Rich Phases in LixNy Clusters for Hydrogen Storage at Nano-Scale"
A. Bhattacharya, S. Bhattacharya
J. Phys. Chem. Lett., 6, 3726 (2015)

17."Tuning the Wettability of Indium Oxide Nanowires from Superhydrophobic to Nearly Superhydrophilic:
Effect of Oxygen-Related Defects"
K. Yadav, B. R. Mehta, K. V. Lakshmi, S. Bhattacharya, J. P. Singh
J. Phys. Chem. C 119, 16026 (2015)

16."Formation of Water Chains on CaO(001): What Drives the 1D Growth?"
X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L. M. Ghiringhelli, H. Freund, M Sterrer, N. Nilius, S. V. Levchenko
J. Phys. Chem. Lett. 6, 1204 (2015)

15."Computational Design of Nanoclusters by Property-Based Genetic Algorithms: Tuning the Electronic Properties of (TiO2)n Clusters"
S. Bhattacharya*, B. H. Sonin, C. J. Jumonville, L. M. Ghiringhelli*, N. Marom*
Phys. Rev. B (Rapid Commun.) 91, 241115(R) (2015)

14. "A First-Principles Study of the III–IV–V Semiconductor Nanosheets"
A. Bhattacharya, S. Bhattacharya, G. P. Das
Phys. Chem. Chem. Phys. 17, 1039 (2015)

2014

13. "Efficient Ab Initio Schemes for Finding Thermodynamically Stable and Metastable Atomic Structures: Benchmark of CaScade Genetic Algorithms"
S. Bhattacharya*, S. V. Levchenko, L. M. Ghiringhelli*, M. Scheffler
New. J. Phys. 16, 123016 (2014)

2013

12. "Stability and Metastability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of MgMOx"
S. Bhattacharya*, S. V. Levchenko, L. M. Ghiringhelli, M. Scheffler
Phys. Rev. Lett. 111, 135501 (2013)

11. "Exploring Semiconductor Substrates for Silicene Epitaxy"
A. Bhattacharya, S. Bhattacharya, G. P. Das
Appl. Phys. Lett. 103, 123113 (2013)

2012

10. "Dehydrogenation Mechanism of Monoammoniated Lithium Amidoborane [Li(NH3)NH2BH3]"
S. Bhattacharya, Z. Xiong, G. Wu, P. Chen, Y. P. Feng, C. Majumder, G. P. Das
J. Phys. Chem. C 116, 8859 (2012)

9."Anti-Kubas Type Interaction in Hydrogen Storage on a Li Decorated BHNH Sheet: A First-Principles Based Study"
S. Bhattacharya*, A. Bhattacharya, G. P. Das
J. Phys. Chem. C 116, 3840 (2012)

8. "Band Gap Engineering by Functionalization of BN Sheet"
A. Bhattacharya, S. Bhattacharya, G. P. Das
Phys. Rev. B 85, 035415 (2012)

2011

7. "Strain-Induced Band-gap Deformation of H/F Passivated Graphene and h-BN Sheet"
A. Bhattacharya, S. Bhattacharya, G. P. Das
Phys. Rev. B 84, 075454 (2011)

6. "Third Conformer of Graphane: A First-Principles Density Functional Theory Study"
A. Bhattacharya, S. Bhattacharya, C. Majumder, G. P. Das
Phys. Rev. B 83, 033404 (2011)

2010

5. "First Principles Prediction of the Third Conformer of Hydrogenated BN Sheet"
A. Bhattacharya, S. Bhattacharya, G. P. Das
physica status solidi (RRL)-Rapid Research Letters 4, 368 (2010)

4."Transition-Metal Decoration Enhanced Room-Temperature Hydrogen Storage in a Defect-Modulated Graphene Sheet"
A. Bhattacharya, S. Bhattacharya, C. Majumder, G. P. Das
J. Phys. Chem. C 114, 10297 (2010)

2009

3. "Ti-Decorated BC4N Sheet: A Planar Nanostructure for High-Capacity Hydrogen Storage"
S. Bhattacharya, C. Majumder, G. P. Das
J. Phys. Chem. C (Letter) 113, 15783 (2009)

2008

2. "Hydrogen Storage in Ti-Decorated BC4N Nanotube"
S. Bhattacharya C. Majumder, G. P. Das
J. Phys. Chem. C (Letter) 112, 17487 (2008)

1. "Lithium Calcium Imide [Li2Ca(NH)2] for Hydrogen Storage: Structural and Thermodynamic Properties"
S. Bhattacharya, G. Wu, P. Chen, Y. P. Feng, G. P. Das
J. Phys. Chem. B 112, 11381 (2008)

Book chapters:

2012

3. “First Principles Design of Complex Chemical Hydrides as Hydrogen Storage Materials”
S. Bhattacharya, G. P. Das
Concepts and Methods in Modern Theoretical Chemistry. Eds. S.K .Ghosh and P.K. Chattaraj (CRC Press, 2012)

2009

2.“3d Transition Metal Decorated B-C-N Composite Nanostructures for Efficient Hydrogen Storage: A First-Principles Study”
S. Bhattacharya, C. Majumder, G.P. Das
Bull. Mater. Sci. 32, 353 (2009); reprinted in the special issue of MRSI, C.N.R. Rao’s 75th Birthday, “Diversity in Materials Science”, Ed. S.B Krupanidhi and H.K. Bhat, p.137 (2009).

1.“First-Principles Design of Novel Materials for Hydrogen Storage”
S. Bhattacharya
Physics Teacher volume 51, issue 3 & 4, page 15-23, July-Dec. 2009.