Computational mining of GeH-based Janus III-VI van der Waals heterostructures for solar cell applications - Details

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Abstract：

The　asymmetrical　group　III-VI　monolayer　Janus　M2XY　(M　=　Al,　Ga,　In;　X　≠　Y　=　S,　Se,　Te)　have　attracted　widespread　attention　due　to　their　significant　optical　absorption　properties,　which　are　the　potential　building　blocks　for　van　der　Waals　(vdW)　heterostructure　solar　cells.　In　this　study,　we　unraveled　an　In2STe/GeH　vdW　heterostructure　as　a　candidate　for　solar　cells　by　screening　the　Janus　M2XY　and　GeH　monolayers　on　lattice　mismatches　and　electronic　band　structures　based　on　first-principles　calculations.　The　results　highlight　that　the　In2STe/GeH　vdW　heterostructure　exhibits　a　type-II　band　gap　of　1.25　eV.　The　optical　absorption　curve　of　the　In2STe/GeH　vdW　heterostructure　indicates　that　it　possesses　significant　optical　absorption　properties　in　the　visible　and　ultraviolet　light　areas.　In　addition,　we　demonstrate　that　the　In2STe/GeH　vdW　heterostructure　shows　high　and　directionally　anisotropic　carrier　mobility　and　good　stability.　Furthermore,　strain　engineering　improves　the　theoretical　power　conversion　efficiency　of　the　In2STe/GeH　vdW　heterostructure　up　to　19.71%.　Our　present　study　will　provide　an　idea　for　designing　Janus　M2XY　and　GeH　monolayer-based　vdW　heterostructures　for　solar　cell　applications.　©　2023　The　Royal　Society　of　Chemistry

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[ 1 ] [Li, R.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
[ 2 ] [Shi, Z.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
[ 3 ] [Xiong, R.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
[ 4 ] [Cui, Z.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
[ 5 ] [Zhang, Y.]College of Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen, 361005, China
[ 6 ] [Xu, C.]Xiamen Talentmats New Materials Science & Technology Co. Ltd, Xiamen, 361015, China
[ 7 ] [Zheng, J.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
[ 8 ] [Wu, B.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
[ 9 ] [Sa, B.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
[ 10 ] [Wen, C.]Multiscale Computational Materials Facility, Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China

Reprint 's Address：

[Sa, B.]Multiscale Computational Materials Facility, China;;[Wen, C.]Multiscale Computational Materials Facility, China

Email：

bssa@fzu.edu.cn |
clwen@fzu.edu.cn

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Physical Chemistry Chemical Physics

ISSN： 1463-9076

Year： 2023

Issue： 9

Volume： 25

Page： 6674-6683

2 . 9

JCR@2023

2 . 9 0 0

JCR@2023

ESI HC Threshold：39

JCR Journal Grade：1

CAS Journal Grade：3

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WoS CC Cited Count： 0

SCOPUS Cited Count：

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 2

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