saswata@physics.iitd.ac.in
+91-11-26591359

Group Publications


A complete chronological timeline of research articles and book chapters from the DISCERE group.

Full Profile on Google Scholar
2026

[126] Ferroelectric control of persistent spin textures in layered hybrid perovskites

D. Tyagi, S. Bhattacharya

J. Mater. Chem. C (2026)

[125] Tuning nonradiative recombination via cation substitution in inorganic antiperovskite nitrides

S. Monga, S. Bhattacharya

Phys. Rev. Mater. 10, 024602 (2026)

[124] Material Engineering of Cu0/Cu+ Sites and Oxygen Vacancies for Efficient In Situ Hydrodeoxygenation of Lignin-Based Compounds

S. Kumar, D. Tyagi, V. Kumar, D. Sharma, D. Sajwan, S. Bhattacharya*, V. Krishnan*

Chem. Sus. Chem. 19, e202502720 (2026)

[123] Imaging quantum well states of Dirac electrons in exfoliated 3D topological insulators

S. Sinha, S. Pathak, S. Bhattacharya*, S. Manna*

Phys. Rev. Mater. 10, 014203 (2026)

2025

[122] Inducing Spin Splitting and Anomalous Valley Hall Effect in A-Type AFM Fe2C(OH)2 through Electric Field and Janus Engineering

A. Phutela, S. Bhattacharya

Phys. Rev. Mater. (Letter) 9, L081001 (2025)

[121] Reversible switching of anomalous valley hall effect to quasi-half-valley metal state in 2D magnetic MXenes: A case study of Cr2CSF

A. Phutela, S. Bhattacharya

Phys. Rev. Mater. 9, 054002 (2025)

[120] Exploring the Role of Four-Phonon Scattering in the Lattice Thermal Transport of LaMoN3

M. Jain, S. Monga, S. Bhattacharya

J. Phys. Chem. Lett. 17, 1370 (2025)

[119] Strain-Induced Modulation of Spin Splitting and Persistent Spin Textures in Low-Symmetry 2D Hybrid Perovskites: A case study of RP phase

S. Pathak, S. Bhattacharya

J. Phys. Chem. Lett. 16, 11641 (2025)

[118] Unveiling the Synergistic Coupling Between Nickel Phosphide and Graphitic Carbon Nitride for Sustainable Catalytic Transfer Hydrogenation of Quinoline: Ensemble and Ligand Effects

D. Sharma, P. Choudhary, S. Sheoran, S. Kumar, S. Bhattacharya*, V. Krishnan*

Adv. Sustainable Syst., 9, 2401006 (2025)

[117] Organic Spacers modulated low dose X-ray detection in hybrid halide 2D perovskites: Unveiling exciton dynamics

S. Choudhary, J. Ghosh, S. Pathak, S. K. Saini, N. K. Tailor, P. Sellin, S. Bhattacharya*, S. Satapathi*

Small 21, 2409962 (2025)

[116] Intricate carrier dynamics of bismuth halide perovskites: localized excitons and polarons

N. K. Tailor, S. Monga, S. Saini, M. Kumar, S. Bhattacharya*, S. Satpathy*

J. Mater. Chem. C 13, 10119 (2025)

[115] Enhanced Room-Temperature Ferromagnetism in Nanostructured MoS2 Flakes by Hydrogen Post-Treatment: Combined Experimental and First-Principles Based Studies

S. Dey, A. Phutela, S. Bhattacharya, F. Singh, P. Srivastava, S. Ghosh

ACS Appl. Nano Mater. 7, 25693 (2025)

[114] Synergistic effect of ZnO–ZnFe2O4 heterostructures for enhanced surface catalytic activity in Cr(VI) reduction, green H2 generation and CO sensing: an experimental study supported by DFT

S. Mojumder, T. Das, S. Monga, P. Bhattacharya, S. Pal, S. Ghosh*, S. Bhattacharya*, M. Pal*

Nanoscale 17, 5941 (2025)

[113] Perovskite-Inspired Cs2AgBi2I9: A promising photovoltaic absorber for diverse indoor environments

M. Krishnaiah, K. Singh, S. Monga, A. Tripathi, S. Karmakar, R. Kumar, C. Tyrpenou, G. Volonakis, D. Manna, P. Makinen, K. V. Adarsh, S. Bhattacharya*, G. K. Grandhi, K. D. M. Rao*, P. Vivo*

Adv. Energy Mater. 15, 2570033 (2025)

[112] Hypercrosslinked polymer derived carbon coated Fe-Ni alloy/CNT as bifunctional electrocatalyst for rechargeable zinc-air battery

A. Modak, A. Phutela, A. Kundu, S. Das, V. Bhasine, D. Bhattacharyyae, S. Bhattacharya

J. Phys. Chem. Lett. 16, 1051 (2025)

[111] Synergetic effect of edge states and point defects to tune ferromagnetism in CVD-grown vertical nanostructured MoS2: A correlation between electronic structure and theoretical study

S. Dey, P. Srivastava, A. Phutela, S. Bhattacharya, F. Singh, S. Ghosh

J. Alloy Compd. 1010, 177845 (2025)

2024

[110] Theoretical Insights into Inorganic Antiperovskite Nitrides (X3 NA. X = Mg, Sr, Ca, Ba. A = Sb, As): An Emerging Class of Materials for Photovoltaics

S. Monga, M. Jain, C. Draxl, S. Bhattacharya

Phys. Rev. Mater. 8, 105403 (2024)

[109] Unraveling the Synergistic Role of Kinks in Zig-zag Ag2Se Nanorod Arrays for High Room-Temperature zT and Improved Mechanical Properties: Experimental and First Principles Studies

J. A. Khan, R. Moullik, S. Bhattacharya*, JP Singh*

ACS Appl. Mater. Interfaces 16, 64702 (2024)

[108] Boosting visible-light photoelectrochemical water splitting response of WO3–MoS2 nanocomposites by transition metal doping: Experimental and first-principles studies

J. Yadav, A. Phutela, J. A. Khan, S. Bhattacharya*, JP Singh*

Int. J. Hydrogen Energy 79, 826 (2024)

[107] Unveiling Negative Differential Resistance and Superionic Conductivity: Water Anchored on Layered Materials

L. T. Manamel, A. Singh, P. Saha, S. Sathyanarayana, S. Bhattacharya*, B. C. Das

J. Phys. Chem. Lett. 15, 8167 (2024)

[106] Facile Low-Temperature synthesis of novel carbon nitrides for efficient conversion of carbon dioxide into Value-Added chemicals

H. Chand, P. Bhumla, S. Goswami, N. Allasia, G. Vilé*, S. Bhattacharya*, V. Krishnan*

J. Colloid Interface Sci. 673, 943 (2024)

[105] Nonrelativistic spin splittings and altermagnetism in twisted bilayers of centrosymmetric antiferromagnets

S. Sheoran, S. Bhattacharya

Phys. Rev. Mater. (Letter) 8, L051401 (2024)

[104] Enhanced room temperature ferromagnetism in nanostructured MoS2 flakes by hydrogen post-treatment: Combined experimental and first-principles-based studies

S. Dey, A. Phutela, S. Bhattacharya, F. Singh, P. Srivastava, S. Ghosh

ACS Appl. Nano Mater. 7, 25693 (2024)

[103] Chemical Control of Optical Band Gap and Magnetic Properties in Fe alloyed Na-In Halide Layered Perovskite

P. Yadav, S. Khurana, D. Gill, A. Rahman, S. Bhattacharya*, S. Sapra*

Chem. Mater. 36, 5456 (2024)

[102] Broad Dual Emission from Cs2Zr1-xMoxCl6: Enhancing the NIR Emission in Lead-free Vacancy Ordered Double Perovskites

S. Kumar, R. S. Lamba, S. Monga, V. Jha, Rachna, S. Saha, S. Bhattacharya*, S. Sapra*

Chem. Mater. 36, 4561 (2024)

[101] Tailoring photoluminescence in MoSSe alloys through gold nanostructure coupling: Influence of midgap states and localized surface-plasmon resonance

C. Nayak, S. Masanta, S. Monga, S. Paul, S. Bera, S. Mondal, S. Bhattacharya*, A. Singha*

Phys. Rev. B 109, 125306 (2024)

[100] Strain-driven topological quantum phase transition in (pseudo)-cubic (mixed)-Cs/MA/FA halide perovskites

A. Phutela, S. Sheoran, D. Gill, S. Bhattacharya

J. Mater. Chem. C 12, 2165 (2024)

[99] Multiple Zeeman-type hidden spin splittings in PT-symmetric layered antiferromagnets

S. Sheoran, S. Bhattacharya

Phys. Rev. B (Letter) 109, L020404 (2024)

[98] Rashba and Dresselhaus effects in doped methylammonium lead halide perovskite MAPbI3

M. Arya, P. Bhumla, S. Sheoran, S. Bhattacharya

Phys. Chem. Chem. Phys. 26, 10419 (2024)

2023

[97] Probing the uniaxial strain-dependent valley drift and Berry curvature in monolayer MoSi2N4

S. Sheoran, M. Jain, R. Moulik, S. Bhattacharya

Phys. Rev. Mater. 7, 114003 (2023)

[96] Electrocatalytic Study for Hydrogen Evolution Reaction on MoS2/BP and MoSSe/BP in Acidic Media

A. Singh, M. Jain, P. Bhumla, S. Bhattacharya

Nanoscale Adv. 5, 5332 (2023)

[95] Boosting Photocatalytic Nitrogen Fixation via Nanoarchitectonics Using Oxygen Vacancy Regulation in W-Doped Bi2MoO6 Nanosheets

M. Sharma, A. Kumar, D. Gill, S. Jaiswal, A. Patra*, S. Bhattacharya*, V. Krishnan*

ACS Appl. Mater. & Interfaces 15, 55765 (2023)

[94] Exploring Chalcohalide Perovskite-Inspired Materials (Sn2SbX2I3. X = S or Se) for Optoelectronic and Spintronic Applications

M. Kumar, S. Sheoran, S. Bhattacharya

J. Phys. Chem. Lett. 14, 10158 (2023)

[93] Thermodynamic Window for Size-Controlled Pore Formation in Graphene for Large-Scale Molecular Sieves

D.R. Nalge, T. Karmakar*, S. Bhattacharya*, K. B. Balasubramanian*

J. Phys. Chem. Lett. 14, 9758 (2023)

[92] Surface Defect-Driven Chemical Transformation of MoSe2 Nanosheets

S. Singh, M.S. Hassan, A. Singh, S. Bhattacharya*, S. Sapra*

J. Phys. Chem. C 127, 23, 11298 (2023)

[91] Slow Cooling and Transfer Dynamics of Hot Excitons in CsPbBr3 Perovskite Quantum Dots/g-CN Nanosheet Heterostructures: Implications for Optoelectronic Applications

V. Nagal, V. Kumar, M. Jain, S.K. Saini, M. Kumar, K. Singh, S. Bhattacharya*, R. Ahmad*, A. K. Hafiz*

ACS Appl. Nano Mater. 6, 10, 8894 (2023)

[90] Tailoring Defects in SrTiO3 by One Step Approach for Realizing Photocatalytic Nitrogen Fixation in Pure Water

A. Kumar, M. Sharma, S. Sheoran, S. Jaiswal, A. Patra*, S. Bhattacharya*, V. Krishnan*

Nanoscale 15, 11667 (2023)

[89] Highly Enhanced Defects Driven Room Temperature Ferromagnetism in Mixed-phase MoS2-MoOx films

P. Singh, S. Ghosh, M. Jain, A. Singh, R. Singh, M. Balal, S. Roy Barman, U. Kentsch, S. Zhou, S. Bhattacharya, P. Srivastava

J. Phys. Chem. C 127, 16010 (2023)

[88] O-Vacancy Mediated Partially Inverted Ferrospinels for Enhanced Activity in the Sulfuric Acid Decomposition for Hydrogen Production

S. Pathak, P. Bhumla, S. Bahri, S. Upadhyayula, S. Bhattacharya

J. Phys. Chem. Lett. 15, 97 (2023)

[87] Ultra-Flexible and Transparent MoS2/β-Ga2O3 Heterojunction-based Photodiode with Enhanced Photoresponse by Piezo-phototronic Effect

M. Sharma, A. Singh, A. Kapoor, S. Kaushik, B. Tak, S. Bhattacharya, R. Singh

ACS Appl. Electron. Mater. 5, 2296 (2023)

[86] Manipulation of valley and spin properties in two-dimensional Janus WSiGeZ4 (Z=N, P, As) through symmetry control

S. Sheoran, A. Phutela, R. Moulik, S. Bhattacharya

J. Phys. Chem. C 127, 11396 (2023)

[85] Oxynitride, Oxyfluoride, and Nitrofluoride Perovskites: Theoretical Evaluation of Photon Absorption Properties for Solar Water Splitting

M. Jain, D. Gill, S. Monga, S. Bhattacharya

J. Phys. Chem. C 127, 15620 (2023)

[84] Elucidating the Mn2+ Dopant Sites in Two-Dimensional Na–In Halide Perovskite

P. Yadav, D. Gill, S. Khurana, R. S. Lamba, S. Bhattacharya*, S. Sapra*

J. Phys. Chem. C 127, 3609 (2023)

[83] Surface Defects Driven Chemical Transformation of MoSe2 Nanosheets

S. Singh, Md. S. Hassan, A. Singh, S. Bhattacharya*, S. Sapra*

J. Phys. Chem. C 127, 11298 (2023)

[82] Facile Hydrogenolysis of Sugars to 1,2-Glycols by Ru@PPh3/OPPh3 Confined Large-Pore Mesoporous Silica

A. Modak, D. Gill, K. Sharma, V. Bhasin, K. K. Pant, S. N. Jha, D. Bhattacharya, S. Bhattacharya

J. Phys. Chem. Lett. 14, 48, 10832 (2023)

[81] Effect of crystal field engineering and Fermi level optimization on thermoelectric properties of Ge1.01Te: Experimental investigation and theoretical insight

A. Kumar, P. Bhumla, D. Sivaprahasam, S. Bhattacharya*, N. Dragoe*

Phys. Rev. Mater. 7, 045402 (2023)

[80] Retarded Cooling and Transfer Dynamic of Hot Excitons in CsPbBr3 Perovskite Quantum Dots/g-CN Nanosheets: Studied via Ultrafast Transient Absorption Spectroscopy

V. Nagal, V. Kumar, M. Jain, S. Saini, K. Singh, M. Kumar, S. Bhattacharya*, R. Ahmad*, A. Hafiz*

ACS Appl. Nano Mater. 6, 8894 (2023)

[79] Coupled spin-valley, Rashba Effects and Hidden Persistent Spin Polarization in WSi2N4 Family

S. Sheoran, S. Monga, A. Phutela, S. Bhattacharya

J. Phys. Chem. Lett. 14, 1494 (2023)

2022

[78] Vacancy-ordered Double Perovskites A2BX6 (A = Cs, B = Pt, Pd, Te, Sn, X = I): An Emerging Class of Thermoelectric Materials

P. Bhumla, M. Jain, S. Sheoran, S. Bhattacharya

J. Phys. Chem. Lett. 13, 11655 (2022)

[77] 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*

ACS Appl. Mater. Interfaces 14, 44527 (2022)

[76] Exploring strong and weak topological states on isostructural substitutions in TlBiSe2

A. Phutela, P. Bhumla, M. Jain, S. Bhattacharya

Sci. Rep. 12, 21970 (2022)

[75] Emergence of cubic ordered full-plane persistent spin textures in lead-free materials

S. Sheoran, P. Bhumla, S. Bhattacharya

Phys. Rev. Mater. 6, 094602 (2022)

[74] 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)

[73] 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)

[72] 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 126, 13957 (2022)

[71] 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)

[70] 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. 9, 2200508 (2022)

[69] 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)

[68] 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)

[67] 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)

2021

[66] 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)

[65] 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)

[64] Capturing Excitonic 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)

[63] 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)

[62] Optoelectronic Properties of Chalcogenide Perovskites from Manybody Perturbation Theory

M. Kumar, A. Singh, D. Gill, S. Bhattacharya

J. Phys. Chem. Lett. 12, 5301 (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] 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)

[51] 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)

[50] 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)

[49] 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

[48] 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)

[47] 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)

[46] 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)

[45] Understanding the Role of Sn Substitution and Pb-Vacancy in Enhancing the Stability of CH(NH2)2Pb1-X-YSnXBr3: A hybrid Density Functional Approach

M. Jain, A. Singh, P. Basera, M. Kumar, S. Bhattacharya

J. Mater. Chem. C 8, 10362 (2020)

[44] 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)

[43] 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)

[42] 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)

[41] 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)

[40] 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)

[39] 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

[38] 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)

[37] 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)

[36] 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)

[35] 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)

[34] 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)

[33] 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)

[32] 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)

[31] 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

[30] 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)

[29] 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)

[28] 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

[27] 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

[26] 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)

[25] 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)

[24] 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)

[23] Unraveling the Role of Vacancies in the potentially Promising Thermoelectric Clathrates Ba8ZnxGe46-x-y

A. Bhattacharya, S. Bhattacharya

Phys. Rev. B 94, 094305 (2016)

[22] 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)

[21] 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)

[20] 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

[19] Exploring N-Rich Phases in LixNy Clusters for Hydrogen Storage at Nano-Scale

A. Bhattacharya, S. Bhattacharya

J. Phys. Chem. Lett. 6, 3726 (2015)

[18] 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)

[17] 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)

[16] 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)

[15] 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

[14] 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

[13] 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)

[12] Exploring Semiconductor Substrates for Silicene Epitaxy

A. Bhattacharya, S. Bhattacharya, G. P. Das

Appl. Phys. Lett. 103, 123113 (2013)

2012

[11] 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)

[10] 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)

[9] Band Gap Engineering by Functionalization of BN Sheet

A. Bhattacharya, S. Bhattacharya, G. P. Das

Phys. Rev. B 85, 035415 (2012)

2011

[8] 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)

[7] 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

[6] First Principles Prediction of the Third Conformer of Hydrogenated BN Sheet

A. Bhattacharya, S. Bhattacharya, G. P. Das

physica status solidi (RRL) 4, 368 (2010)

[5] 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

[4] 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

[3] Hydrogen Storage in Ti-Decorated BC4N Nanotube

S. Bhattacharya, C. Majumder, G. P. Das

J. Phys. Chem. C (Letter) 112, 17487 (2008)

[2] 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)

Books

[B4] Theoretical Insights of Designing Perovskite Materials for Optoelectronic Applications

D. Gill, M. Jain, P. Bhumla, P. Basera, M. Kumar, S. Bhattacharya

Perovskite Optoelectronic Devices. Ed. B. Pradhan (Springer Nature 2024)

[B3] 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)

[B2] 3d Transition Metal Decorated B-C-N Composite Nanostructures for Efficient Hydrogen Storage: A First-Principles Study

S. Bhattacharya, C. Majumder, G.P. Das

Diversity in Materials Science (MRSI Special Issue) (2009)

[B1] First-Principles Design of Novel Materials for Hydrogen Storage

S. Bhattacharya

Physics Teacher vol. 51, issue 3 & 4, page 15-23 (2009)

Contact Info

MS 544/543
Physics Dept., IIT Delhi
New Delhi 110 016, India

Connect

Copyright © Prof. Saswata Bhattacharya | All Rights Reserved