18 citations · 41 across the 9 of their papers we have counts for
10 papers
Incorporating quasiparticle and excitonic properties into material discovery
Tathagata Biswas, Arunima K. Singh
In recent years, GW-BSE has been proven to be extremely successful in studying the quasiparticle (QP) bandstructures and excitonic effects in the optical properties of materials. H…
Electronic Properties of Ultra-Wide Bandgap BAlN Computed from First-Principles Simulations
Cody L. Milne, Tathagata Biswas, Arunima K. Singh
Ultra-wide bandgap (UWBG) materials such as AlN and BN hold great promise for future power electronics due to their exceptional properties. They exhibit large bandgaps, high breakd…
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…
Ab-initio Prediction of Ultra-Wide Band Gap BAlN Materials
Cody Milne, Arunima Singh, Tathagata Biswas
Ultra-wide band gap (UWBG) materials are poised to play an important role in the future of power electronics. Devices made from UWBG materials are expected to operate at higher vol…
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…
Spontaneous time reversal symmetry breaking at individual grain boundaries in graphene
Kimberly Hsieh, Vidya Kochat, Tathagata Biswas +8
Graphene grain boundaries have attracted interest for their ability to host nearly dispersionless electronic bands and magnetic instabilities. Here, we employ quantum transport and…
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…
Two-Dimensional Forms of Robust CO Reduction Photocatalysts
Steven B. Torrisi, Arunima K. Singh, Joseph H. Montoya +2
Novel photoelectrocatalysts that use sunlight to power the CO reduction reaction will be crucial for carbon-neutral power and energy-efficient industrial processes. Scalable ph…
Excitonic properties of F-centers in -alumina from First Principles Calculation
Tathagata Biswas, Manish Jain
We use state-of-the art GW-BSE formalism to study electronic structure and optical properties of oxygen vacancies in -alumina. Many body perturbation theory within GW approximat…
Polarization discontinuity driven two dimensional electron gas at AMoO/BMoO (A, B : Zn,Mg,Cd) interfaces
Tathagata Biswas, Manish Jain
We prospose a novel heterostructure system consisting of compounds with chemical formula AMoO (A, B : Zn,Mg,Cd) that can host a two dimensional electron/hole gas (2DEG/…