7 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…
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…