Insight into electronic structure and photocatalytic character of GaSe/MoS2 heterostructure by first-principles investigation

doi:10.1016/j.ssc.2022.114880

	Insight into electronic structure and photocatalytic character of GaSe/MoS2 heterostructure by first-principles investigation
	Lu, Xuefeng; Cui, Tingshu; Ren, Junqiang; Guo, Xin; Xue, Hongtao; Tang, Fuling; Gulseren, Oguz
	2022-09-15
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	353
摘要	The electronic structure and photocatalytic properties of two-dimensional GaSe/MoS2 heterostructure are systematically studied by first-principles calculation. It is found that it could be used as a potential visible light catalyst to decompose water into H2 and O2. The lattice mismatch rate is 3.55%, and the binding energy was −0.446 eV, indicating that it has a stable configuration. An indirect band gap of 2.255 eV with hybrid HSE06 functional is observed, which falls into a wide range of visible light absorption. It exhibits II-type band alignment and this can promote the spatial separation of photogenerated carriers. In addition, the band edge spans the redox potential of water, indicating that heterostructure can produce hydrogen by photocatalytic decomposition H2O. The electrons transfer from GaSe to MoS2 layer, while the holes do the opposite, thus improving the photocatalytic efficiency. Therefore, GaSe/MoS2 heterostructure has broad application prospects in photocatalysis. © 2022 Elsevier Ltd
关键词	Binding energy Calculations Energy gap Gallium compounds Hydrogen production Lattice mismatch Layered semiconductors Light Light absorption Molybdenum compounds Photocatalytic activity Redox reactions Selenium compounds Semiconductor quantum wells Electronic.structure First principle calculations First principles First-principles investigations Gase/MoS2 Photo-catalytic Photocatalytic character Photocatalytic property Structure property Two-dimensional
DOI	10.1016/j.ssc.2022.114880
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000830304700004
出版者	Elsevier Ltd
EI入藏号	20222812355897
EI主题词	Electronic structure
EI分类号	522 Gas Fuels - 712.1 Semiconducting Materials - 714.2 Semiconductor Devices and Integrated Circuits - 741.1 Light/Optics - 801.4 Physical Chemistry - 802.2 Chemical Reactions - 921 Mathematics - 933.1.1 Crystal Lattice
来源库	WOS
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/159377
专题	材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室
通讯作者	Guo, Xin
作者单位	Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China
第一作者单位	兰州理工大学
通讯作者单位	兰州理工大学
第一作者的第一单位	兰州理工大学
推荐引用方式 GB/T 7714	Lu, Xuefeng,Cui, Tingshu,Ren, Junqiang,et al. Insight into electronic structure and photocatalytic character of GaSe/MoS2 heterostructure by first-principles investigation[J]. Solid State Communications,2022,353.
APA	Lu, Xuefeng.,Cui, Tingshu.,Ren, Junqiang.,Guo, Xin.,Xue, Hongtao.,...&Gulseren, Oguz.(2022).Insight into electronic structure and photocatalytic character of GaSe/MoS2 heterostructure by first-principles investigation.Solid State Communications,353.
MLA	Lu, Xuefeng,et al."Insight into electronic structure and photocatalytic character of GaSe/MoS2 heterostructure by first-principles investigation".Solid State Communications 353(2022).