Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts

Abstract The formation and disassociation of excitons play a crucial role in any photovoltaic or photocatalytic application. However, excitonic effects are seldom considered in materials discovery studies due to the monumental computational cost associated with the examination of these properties. H...

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Autores principales:	Tathagata Biswas, Arunima K. Singh
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/c9b9f00077704392a52182b26ff1f36d
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spelling	oai:doaj.org-article:c9b9f00077704392a52182b26ff1f36d2021-11-21T12:13:29ZExcitonic effects in absorption spectra of carbon dioxide reduction photocatalysts10.1038/s41524-021-00640-32057-3960https://doaj.org/article/c9b9f00077704392a52182b26ff1f36d2021-11-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00640-3https://doaj.org/toc/2057-3960Abstract The formation and disassociation of excitons play a crucial role in any photovoltaic or photocatalytic application. However, excitonic effects are seldom considered in materials discovery studies due to the monumental computational cost associated with the examination of these properties. Here, we study the excitonic properties of nearly 50 photocatalysts using state-of-the-art Bethe–Salpeter formalism. These ~50 materials were recently recognized as promising photocatalysts for CO2 reduction through a data-driven screening of 68,860 materials. Here, we propose three screening criteria based on the optical properties of these materials, taking excitonic effects into account, to further down select six materials. Furthermore, we study the correlation between the exciton binding energies obtained from the Bethe–Salpeter formalism and those obtained from the computationally much less-expensive Wannier–Mott model for these chemically diverse ~50 materials. This work presents a paradigm towards the inclusion of excitonic effects in future materials discovery for solar-energy harvesting applications.Tathagata BiswasArunima K. SinghNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Tathagata Biswas Arunima K. Singh Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts
description	Abstract The formation and disassociation of excitons play a crucial role in any photovoltaic or photocatalytic application. However, excitonic effects are seldom considered in materials discovery studies due to the monumental computational cost associated with the examination of these properties. Here, we study the excitonic properties of nearly 50 photocatalysts using state-of-the-art Bethe–Salpeter formalism. These ~50 materials were recently recognized as promising photocatalysts for CO2 reduction through a data-driven screening of 68,860 materials. Here, we propose three screening criteria based on the optical properties of these materials, taking excitonic effects into account, to further down select six materials. Furthermore, we study the correlation between the exciton binding energies obtained from the Bethe–Salpeter formalism and those obtained from the computationally much less-expensive Wannier–Mott model for these chemically diverse ~50 materials. This work presents a paradigm towards the inclusion of excitonic effects in future materials discovery for solar-energy harvesting applications.
format	article
author	Tathagata Biswas Arunima K. Singh
author_facet	Tathagata Biswas Arunima K. Singh
author_sort	Tathagata Biswas
title	Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts
title_short	Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts
title_full	Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts
title_fullStr	Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts
title_full_unstemmed	Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts
title_sort	excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/c9b9f00077704392a52182b26ff1f36d
work_keys_str_mv	AT tathagatabiswas excitoniceffectsinabsorptionspectraofcarbondioxidereductionphotocatalysts AT arunimaksingh excitoniceffectsinabsorptionspectraofcarbondioxidereductionphotocatalysts
_version_	1718419149982531584

Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts

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