| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
Energy Technologies and CO2 Management
|
| Presentation Title |
Excitonic Effects in Absorption Spectra of Carbon Dioxide Reduction Photocatalysts |
| Author(s) |
Tathagata Biswas, Arunima K. Singh |
| On-Site Speaker (Planned) |
Tathagata Biswas |
| Abstract Scope |
We study the quasiparticle bandstructure and excitonic properties of 52 materials, which were recently shortlisted for their potential as a catalyst for CO2 photo-reduction through rigorous first-principles computation-based screening strategy. Many body perturbation theory within GW approximation has been used to explore the electronic structure of these materials. To inspect the excitonic effects we use state-of-the-art Bethe-Salpeter formalism. A high-throughput computational workflow using the “atomate” package was used to perform the GW-BSE calculations and analyze the results. We validate our results with 10 previously studied (using both theoretical and experimental methods) materials found in literature and report the results for 42 promising unexplored materials. In addition to providing a more accurate quasiparticle description of the electronic structure, our study further investigates the suitability of these materials in applications such as CO2 photo-reduction, efficient solar cells, etc. by examining their absorption spectra and excitonic properties. |
| Proceedings Inclusion? |
Planned: |