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
刊名	Solid State Communications
	2022-09-15
卷号	353
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
ISSN号	0038-1098
DOI	10.1016/j.ssc.2022.114880
英文摘要	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
WOS研究方向	Physics
语种	英语
出版者	Elsevier Ltd
WOS记录号	WOS:000830304700004
内容类型	期刊论文
源URL	[http://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
作者单位	State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metal, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China
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,&Tang, Fuling.(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).