Helium incorporation induced direct-gap silicides

Abstract The search of direct-gap Si-based semiconductors is of great interest due to the potential application in many technologically relevant fields. This work examines the incorporation of He as a possible route to form a direct band gap in Si. Structure predictions and first-principles calculat...

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Autores principales:	Shicong Ding, Jingming Shi, Jiahao Xie, Wenwen Cui, Pan Zhang, Kang Yang, Jian Hao, Lijun Zhang, Yinwei Li
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/0b6fea9a18ad4c769b42bf3c9ded63ae
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spelling	oai:doaj.org-article:0b6fea9a18ad4c769b42bf3c9ded63ae2021-12-02T14:59:36ZHelium incorporation induced direct-gap silicides10.1038/s41524-021-00558-w2057-3960https://doaj.org/article/0b6fea9a18ad4c769b42bf3c9ded63ae2021-06-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00558-whttps://doaj.org/toc/2057-3960Abstract The search of direct-gap Si-based semiconductors is of great interest due to the potential application in many technologically relevant fields. This work examines the incorporation of He as a possible route to form a direct band gap in Si. Structure predictions and first-principles calculations show that He and Si, at high pressure, form four dynamically stable phases of Si2He (oP36-Si2He, tP9-Si2He, mC18-Si2He, and mC12-Si2He). All phases adopt host–guest structures consisting of a channel-like Si host framework filled with He guest atoms. The Si frameworks in oP36-Si2He, tP9-Si2He, and mC12-Si2He could be retained to ambient pressure after removal of He, forming three pure Si allotropes. Among them, oP36-Si2He and mC12-Si2He exhibit direct band gaps of 1.24 and 1.34 eV, respectively, close to the optimal value (~1.3 eV) for solar cell applications. Analysis shows that mC12-Si2He with an electric dipole transition allowed band gap possesses higher absorption capacity than cubic diamond Si, which makes it to be a promising candidate material for thin-film solar cell.Shicong DingJingming ShiJiahao XieWenwen CuiPan ZhangKang YangJian HaoLijun ZhangYinwei LiNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-8 (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 Shicong Ding Jingming Shi Jiahao Xie Wenwen Cui Pan Zhang Kang Yang Jian Hao Lijun Zhang Yinwei Li Helium incorporation induced direct-gap silicides
description	Abstract The search of direct-gap Si-based semiconductors is of great interest due to the potential application in many technologically relevant fields. This work examines the incorporation of He as a possible route to form a direct band gap in Si. Structure predictions and first-principles calculations show that He and Si, at high pressure, form four dynamically stable phases of Si2He (oP36-Si2He, tP9-Si2He, mC18-Si2He, and mC12-Si2He). All phases adopt host–guest structures consisting of a channel-like Si host framework filled with He guest atoms. The Si frameworks in oP36-Si2He, tP9-Si2He, and mC12-Si2He could be retained to ambient pressure after removal of He, forming three pure Si allotropes. Among them, oP36-Si2He and mC12-Si2He exhibit direct band gaps of 1.24 and 1.34 eV, respectively, close to the optimal value (~1.3 eV) for solar cell applications. Analysis shows that mC12-Si2He with an electric dipole transition allowed band gap possesses higher absorption capacity than cubic diamond Si, which makes it to be a promising candidate material for thin-film solar cell.
format	article
author	Shicong Ding Jingming Shi Jiahao Xie Wenwen Cui Pan Zhang Kang Yang Jian Hao Lijun Zhang Yinwei Li
author_facet	Shicong Ding Jingming Shi Jiahao Xie Wenwen Cui Pan Zhang Kang Yang Jian Hao Lijun Zhang Yinwei Li
author_sort	Shicong Ding
title	Helium incorporation induced direct-gap silicides
title_short	Helium incorporation induced direct-gap silicides
title_full	Helium incorporation induced direct-gap silicides
title_fullStr	Helium incorporation induced direct-gap silicides
title_full_unstemmed	Helium incorporation induced direct-gap silicides
title_sort	helium incorporation induced direct-gap silicides
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/0b6fea9a18ad4c769b42bf3c9ded63ae
work_keys_str_mv	AT shicongding heliumincorporationinduceddirectgapsilicides AT jingmingshi heliumincorporationinduceddirectgapsilicides AT jiahaoxie heliumincorporationinduceddirectgapsilicides AT wenwencui heliumincorporationinduceddirectgapsilicides AT panzhang heliumincorporationinduceddirectgapsilicides AT kangyang heliumincorporationinduceddirectgapsilicides AT jianhao heliumincorporationinduceddirectgapsilicides AT lijunzhang heliumincorporationinduceddirectgapsilicides AT yinweili heliumincorporationinduceddirectgapsilicides
_version_	1718389182013898752

Helium incorporation induced direct-gap silicides

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