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Theoretical investigation of the optoelectronic response of highly correlated Cu(3)P photocatalyst

Photocatalytic materials attract immense scientific interest due to their possible applications in energy harvesting. These applications are strongly dependent on the material's band gap and efficient visible light absorption, which ultimately relies on the underlying electronic structure of th...

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Detalles Bibliográficos
Autores principales: Ahmad, Haseeb, Rauf, Ali, Muhammad, Shoaib
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9295308/
https://www.ncbi.nlm.nih.gov/pubmed/35919189
http://dx.doi.org/10.1039/d2ra02472a
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author Ahmad, Haseeb
Rauf, Ali
Muhammad, Shoaib
author_facet Ahmad, Haseeb
Rauf, Ali
Muhammad, Shoaib
author_sort Ahmad, Haseeb
collection PubMed
description Photocatalytic materials attract immense scientific interest due to their possible applications in energy harvesting. These applications are strongly dependent on the material's band gap and efficient visible light absorption, which ultimately relies on the underlying electronic structure of the material. In this work, we have theoretically studied the electronic and optical response of a Cu(3)P semiconductor. We have used Density Functional Theory (DFT), and the Many-Body Perturbation Theory (MBPT) based Bethe–Salpeter Equation (BSE). Cu(3)P has intriguing band gap nature, as DFT predicts a semi-metallic state which was corrected by employing the Hubbard potentials. Only astronomically large values of Hubbard potentials reproduced the semiconducting state of Cu(3)P. The optical response of the material is computed within a Random Phase Approximation (RPA) and using the BSE on top of DFT+U wavefunctions and on the ground state computed with the PBE0 functional. The BSE captures the excitonic physics, and the optical absorption obtained from it was red-shifted compared to the RPA, which shows the significance of electron–hole interactions in Cu(3)P. The comparison of the BSE with experiments suggests that BSE@PBE0 reproduces the optical absorption much more closely to the experimental data.
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spelling pubmed-92953082022-08-01 Theoretical investigation of the optoelectronic response of highly correlated Cu(3)P photocatalyst Ahmad, Haseeb Rauf, Ali Muhammad, Shoaib RSC Adv Chemistry Photocatalytic materials attract immense scientific interest due to their possible applications in energy harvesting. These applications are strongly dependent on the material's band gap and efficient visible light absorption, which ultimately relies on the underlying electronic structure of the material. In this work, we have theoretically studied the electronic and optical response of a Cu(3)P semiconductor. We have used Density Functional Theory (DFT), and the Many-Body Perturbation Theory (MBPT) based Bethe–Salpeter Equation (BSE). Cu(3)P has intriguing band gap nature, as DFT predicts a semi-metallic state which was corrected by employing the Hubbard potentials. Only astronomically large values of Hubbard potentials reproduced the semiconducting state of Cu(3)P. The optical response of the material is computed within a Random Phase Approximation (RPA) and using the BSE on top of DFT+U wavefunctions and on the ground state computed with the PBE0 functional. The BSE captures the excitonic physics, and the optical absorption obtained from it was red-shifted compared to the RPA, which shows the significance of electron–hole interactions in Cu(3)P. The comparison of the BSE with experiments suggests that BSE@PBE0 reproduces the optical absorption much more closely to the experimental data. The Royal Society of Chemistry 2022-07-19 /pmc/articles/PMC9295308/ /pubmed/35919189 http://dx.doi.org/10.1039/d2ra02472a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Ahmad, Haseeb
Rauf, Ali
Muhammad, Shoaib
Theoretical investigation of the optoelectronic response of highly correlated Cu(3)P photocatalyst
title Theoretical investigation of the optoelectronic response of highly correlated Cu(3)P photocatalyst
title_full Theoretical investigation of the optoelectronic response of highly correlated Cu(3)P photocatalyst
title_fullStr Theoretical investigation of the optoelectronic response of highly correlated Cu(3)P photocatalyst
title_full_unstemmed Theoretical investigation of the optoelectronic response of highly correlated Cu(3)P photocatalyst
title_short Theoretical investigation of the optoelectronic response of highly correlated Cu(3)P photocatalyst
title_sort theoretical investigation of the optoelectronic response of highly correlated cu(3)p photocatalyst
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9295308/
https://www.ncbi.nlm.nih.gov/pubmed/35919189
http://dx.doi.org/10.1039/d2ra02472a
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