Band alignment of two-dimensional metal monochalcogenides MXs (M=Ga,In; X=S,Se,Te) | Zendy

Huazheng Sun | Zendy; Zhan Wang | Zendy; Yong Wang | Zendy

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Band alignment of two-dimensional metal monochalcogenides MXs (M=Ga,In; X=S,Se,Te)

Author(s) -

Huazheng Sun,

Zhan Wang,

Yong Wang

Publication year - 2017

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4986385

Subject(s) - band gap , semimetal , semiconductor , heterojunction , direct and indirect band gaps , monolayer , quasi fermi level , valence (chemistry) , chemistry , condensed matter physics , electronic band structure , conduction band , materials science , metal , computational chemistry , optoelectronics , nanotechnology , physics , organic chemistry , quantum mechanics , electron

Monolayer metal monochalcogenides MXs (M=Ga,In; X=S,Se,Te) form a new class of two-dimensional semiconductors with indirect band gaps, and their band alignment information is investigated via first principles calculations. The dependence of band gap, valence-band maximum, conduction band minimum, and charge transfer on the M or X element has been obtained and can be understood from the orbital analysis of the band edges. Potential applications of metal monochalcogenides to design van der Waals heterostructures and catalyse the photo-splitting reaction of water have been discussed

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