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Indirect-to-direct band gap transition and optical properties of metal alloys of Cs(2)Te(1−x)Ti(x)I(6): a theoretical study

In recent years, double perovskites have attracted considerable attention as potential candidates for photovoltaic applications. However, most double perovskites are not suitable for single-junction solar cells due to their large band gaps (over 2.0 eV). In the present study, we have investigated th...

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Autores principales: Liu, Diwen, Zha, Wenying, Yuan, Rusheng, Lou, Benyong, Sa, Rongjian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9057016/
https://www.ncbi.nlm.nih.gov/pubmed/35517972
http://dx.doi.org/10.1039/d0ra07586h
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author Liu, Diwen
Zha, Wenying
Yuan, Rusheng
Lou, Benyong
Sa, Rongjian
author_facet Liu, Diwen
Zha, Wenying
Yuan, Rusheng
Lou, Benyong
Sa, Rongjian
author_sort Liu, Diwen
collection PubMed
description In recent years, double perovskites have attracted considerable attention as potential candidates for photovoltaic applications. However, most double perovskites are not suitable for single-junction solar cells due to their large band gaps (over 2.0 eV). In the present study, we have investigated the structural, mechanical, electronic and optical properties of the Cs(2)Te(1−x)Ti(x)I(6) solid solutions using first-principles calculations based on density functional theory. These compounds exhibit good structural stability compared to CH(3)NH(3)PbI(3). The results suggest that Cs(2)TeI(6) is an indirect band gap semiconductor, and it can become a direct band gap semiconductor with the value of 1.09 eV when the doping concentration of Ti(4+) is 0.50. Moreover, an ideal direct band gap of 1.31 eV is obtained for Cs(2)Te(0.75)Ti(0.25)I(6). The calculated results indicate that all the structures are ductile materials except for Cs(2)Te(0.50)Ti(0.50)I(6). Our results also show that these materials possess large absorption coefficients in the visible light region. Our work can provide a route to explore stable, environmentally friendly and high-efficiency light absorbers for use in optoelectronic applications.
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spelling pubmed-90570162022-05-04 Indirect-to-direct band gap transition and optical properties of metal alloys of Cs(2)Te(1−x)Ti(x)I(6): a theoretical study Liu, Diwen Zha, Wenying Yuan, Rusheng Lou, Benyong Sa, Rongjian RSC Adv Chemistry In recent years, double perovskites have attracted considerable attention as potential candidates for photovoltaic applications. However, most double perovskites are not suitable for single-junction solar cells due to their large band gaps (over 2.0 eV). In the present study, we have investigated the structural, mechanical, electronic and optical properties of the Cs(2)Te(1−x)Ti(x)I(6) solid solutions using first-principles calculations based on density functional theory. These compounds exhibit good structural stability compared to CH(3)NH(3)PbI(3). The results suggest that Cs(2)TeI(6) is an indirect band gap semiconductor, and it can become a direct band gap semiconductor with the value of 1.09 eV when the doping concentration of Ti(4+) is 0.50. Moreover, an ideal direct band gap of 1.31 eV is obtained for Cs(2)Te(0.75)Ti(0.25)I(6). The calculated results indicate that all the structures are ductile materials except for Cs(2)Te(0.50)Ti(0.50)I(6). Our results also show that these materials possess large absorption coefficients in the visible light region. Our work can provide a route to explore stable, environmentally friendly and high-efficiency light absorbers for use in optoelectronic applications. The Royal Society of Chemistry 2020-10-06 /pmc/articles/PMC9057016/ /pubmed/35517972 http://dx.doi.org/10.1039/d0ra07586h Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Liu, Diwen
Zha, Wenying
Yuan, Rusheng
Lou, Benyong
Sa, Rongjian
Indirect-to-direct band gap transition and optical properties of metal alloys of Cs(2)Te(1−x)Ti(x)I(6): a theoretical study
title Indirect-to-direct band gap transition and optical properties of metal alloys of Cs(2)Te(1−x)Ti(x)I(6): a theoretical study
title_full Indirect-to-direct band gap transition and optical properties of metal alloys of Cs(2)Te(1−x)Ti(x)I(6): a theoretical study
title_fullStr Indirect-to-direct band gap transition and optical properties of metal alloys of Cs(2)Te(1−x)Ti(x)I(6): a theoretical study
title_full_unstemmed Indirect-to-direct band gap transition and optical properties of metal alloys of Cs(2)Te(1−x)Ti(x)I(6): a theoretical study
title_short Indirect-to-direct band gap transition and optical properties of metal alloys of Cs(2)Te(1−x)Ti(x)I(6): a theoretical study
title_sort indirect-to-direct band gap transition and optical properties of metal alloys of cs(2)te(1−x)ti(x)i(6): a theoretical study
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9057016/
https://www.ncbi.nlm.nih.gov/pubmed/35517972
http://dx.doi.org/10.1039/d0ra07586h
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