61 citations · 112 across the 13 of their papers we have counts for
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Accelerating point defect photo-emission calculations with machine learning interatomic potentials
Kartikeya Sharma, Antoine Loew, Haiyuan Wang +4
We introduce a computational framework leveraging universal machine learning interatomic potentials (MLIPs) to dramatically accelerate the calculation of photoluminescence (PL) spe…
Exploring the role of four-phonon scattering in the lattice thermal transport of LaMoN
Manjari Jain, Sanchi Monga, Saswata Bhattacharya
In this work, we systematically investigate the lattice thermal conductivity () of LaMoN in the 2/ and 3 phases using first-principles calculations combined wi…
Theoretical Insights into Inorganic Antiperovskite Nitrides (XNA; X = Mg, Sr, Ca, Ba; A = Sb, As): An Emerging Class of Materials for Photovoltaics
Sanchi Monga, Manjari Jain, Claudia Draxl +1
Antiperovskite nitrides are potential candidates for applications harvesting solar light. With a comprehensive state-of-the-art approach combining hybrid density-functional theory,…
Probing the uniaxial strain-dependent valley drift and Berry curvature in monolayer MoSiN
Sajjan Sheoran, Saswata Bhattacharya
We use ab initio calculations and theoretical analysis to investigate the influence of in-plane strain field on valley drifts and Berry curvatures in the monolayer MoSiN, a…
Theoretical evaluation of oxynitride, oxyfluoride and nitrofluoride perovskites with promising photon absorption properties for solar water splitting
Manjari Jain, Deepika Gill, Sanchi Monga +1
Photocatalytic water splitting represents a very promising but at the same time very challenging contribution to a clean and renewable route to produce hydrogen fuel. Developing ef…
Vacancy-Ordered Double Perovskites CsBI (B = Pt, Pd, Te, Sn): An Emerging Class of Thermoelectric Materials
Preeti Bhumla, Manjari Jain, Sajjan Sheoran +1
Vacancy-ordered double perovskites (ABX), being one of the environmentally friendly and stable alternatives to lead halide perovskites, have garnered considerable research…
Electrocatalytic Study for Hydrogen Evolution Reaction on MoS/BP and MoSSe/BP in Acidic Media
Arunima Singh, Preeti Bhumla, Manjari Jain +1
Molecular hydrogen (H) production by electrochemical hydrogen evolution reaction (HER) is being actively explored for non-precious-metal based electrocatalysts that are earth-a…
Exploring strong and weak topological states on isostructural substitutions in TlBiSe2
Ankita Phutela, Preeti Bhumla, Manjari Jain +1
Topological Insulators (TIs) are unique materials where insulating bulk hosts linearly dispersing surface states protected by the Time-Reversal Symmetry (TRS). These states lead to…
Metalated Porous-Organic-Polymer Renders Mustard-Gas Simulant Harmless: Core Planarity Matters
Ratul Paul, Chitra Sarkar, Manjari Jain +6
The presence of open active metal sites in Metal-Organic Frameworks (MOFs) exhibit higher catalytic activity. However, rational accomplishment of MOFs in heterogeneous catalysis is…
Lead Free Alloyed Double Perovskites: An Emerging Class of Materials from Many-Body Perturbation Theory
Manjari Jain, Manish Kumar, Preeti Bhumla +1
The discovery of lead free all-inorganic alloyed double perovskites have revolutionized photovoltaic research, showing promising light emitting efficiency and its tunability. Howev…
Exploring Exciton and Polaron Dominated Photo-physical Phenomena in Ruddlesden-Popper Phases of Ban+1ZrnS3n+1 (n=[1-3]) from Many Body Perturbation Theory
Deepika Gill, Arunima Singh, Manjari Jain +1
Ruddlesden-Popper (RP) phases of BaZrS (n=[1-3]) are evolved as new promising class of chalcogenide perovskites in the field of op…
MoS and Janus (MoSSe) Based 2D van der Waals heterostructures: Emerging Direct Z-scheme Photocatalysts
Arunima Singh, Manjari Jain, Saswata Bhattacharya
Two-dimensional (2D) materials viz. transition metal dichalcogenides (TMD) and transition metal oxides (TMO) offer a platform that allows creation of heterostructures with a variet…
Sublattice mixing in CsAgInCl for enhanced optical properties from first-principles
Manish Kumar, Manjari Jain, Arunima Singh +1
Lead-free double perovskite materials (viz. CsAgInCl) are being explored as stable and non-toxic alternatives of lead halide perovskites. In order to expand the optical res…