8 papers
GWBSE: A high throughput workflow package for GW-BSE calculations
Tathagata Biswas, Arunima K. Singh
We develop an open-source python workflow package, GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body…
Physical and Thermoelectric Properties of 2D BC Nanosheets
Adway Gupta, Tathagata Biswas, Arunima K. Singh
Boron carbide (BC) has been well studied both theoretically and experimentally in its bulk form due to its exceptional hardness and use as a high temperature thermoelectric. Ho…
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…
Optoelectronic Properties of Chalcogenide Perovskites by Many-Body Perturbation Theory
Manish Kumar, Arunima Singh, Deepika Gill +1
Chalcogenide perovskites have emerged as non-toxic and stable photovoltaic materials, acting as an alternative to lead halide hybrid perovskites having similar optoelectronic prope…
Excitonic Effects in Absorption Spectra of Carbon Dioxide Reduction Photocatalysts
Tathagata Biswas, Arunima K. Singh
The formation and disassociation of excitons plays a crucial role in any photovoltaic or photocatalytic application. However, excitonic effects are seldom considered in materials d…
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…