Ab Initio Time-Domain Study of Charge Relaxation and Recombination in N-Doped Cu(2)O

[Image: see text] Cu(2)O is a good photoelectric material with excellent performance, and its crystal structure, electronic structure, and optical properties have been extensively studied. To further illustrate the charge distribution and the carrier transport in this system, the e–h recombination d...

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Autores principales: Su, Jianfeng, Zhang, Jiao, Wang, Yajie, Wang, Changqing, Niu, Qiang, Sun, Ruirui, Zhang, Weiying
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10413821/
https://www.ncbi.nlm.nih.gov/pubmed/37576677
http://dx.doi.org/10.1021/acsomega.3c03916
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author Su, Jianfeng
Zhang, Jiao
Wang, Yajie
Wang, Changqing
Niu, Qiang
Sun, Ruirui
Zhang, Weiying
author_facet Su, Jianfeng
Zhang, Jiao
Wang, Yajie
Wang, Changqing
Niu, Qiang
Sun, Ruirui
Zhang, Weiying
author_sort Su, Jianfeng
collection PubMed
description [Image: see text] Cu(2)O is a good photoelectric material with excellent performance, and its crystal structure, electronic structure, and optical properties have been extensively studied. To further illustrate the charge distribution and the carrier transport in this system, the e–h recombination dynamics was studied. It is found that N doping induced a shallower impurity band above the VBM, leading to significant charge localization around the impurity atom. NAMD simulation reveals that the N doping system possesses a longer e–h nonradiative recombination time scale. Therefore, we demonstrate that the formation of the impurity band and charge localization play an essential role in suppressing e–h recombination in N doping systems. This work is conducive for understanding the carrier transport mechanism in N-doped Cu(2)O.
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spelling pubmed-104138212023-08-11 Ab Initio Time-Domain Study of Charge Relaxation and Recombination in N-Doped Cu(2)O Su, Jianfeng Zhang, Jiao Wang, Yajie Wang, Changqing Niu, Qiang Sun, Ruirui Zhang, Weiying ACS Omega [Image: see text] Cu(2)O is a good photoelectric material with excellent performance, and its crystal structure, electronic structure, and optical properties have been extensively studied. To further illustrate the charge distribution and the carrier transport in this system, the e–h recombination dynamics was studied. It is found that N doping induced a shallower impurity band above the VBM, leading to significant charge localization around the impurity atom. NAMD simulation reveals that the N doping system possesses a longer e–h nonradiative recombination time scale. Therefore, we demonstrate that the formation of the impurity band and charge localization play an essential role in suppressing e–h recombination in N doping systems. This work is conducive for understanding the carrier transport mechanism in N-doped Cu(2)O. American Chemical Society 2023-07-27 /pmc/articles/PMC10413821/ /pubmed/37576677 http://dx.doi.org/10.1021/acsomega.3c03916 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Su, Jianfeng
Zhang, Jiao
Wang, Yajie
Wang, Changqing
Niu, Qiang
Sun, Ruirui
Zhang, Weiying
Ab Initio Time-Domain Study of Charge Relaxation and Recombination in N-Doped Cu(2)O
title Ab Initio Time-Domain Study of Charge Relaxation and Recombination in N-Doped Cu(2)O
title_full Ab Initio Time-Domain Study of Charge Relaxation and Recombination in N-Doped Cu(2)O
title_fullStr Ab Initio Time-Domain Study of Charge Relaxation and Recombination in N-Doped Cu(2)O
title_full_unstemmed Ab Initio Time-Domain Study of Charge Relaxation and Recombination in N-Doped Cu(2)O
title_short Ab Initio Time-Domain Study of Charge Relaxation and Recombination in N-Doped Cu(2)O
title_sort ab initio time-domain study of charge relaxation and recombination in n-doped cu(2)o
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10413821/
https://www.ncbi.nlm.nih.gov/pubmed/37576677
http://dx.doi.org/10.1021/acsomega.3c03916
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