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Internal and external electric field tunable electronic structures for photocatalytic water splitting: Janus transition-metal chalcogenides/C3N4 van der Waals heterojunctions

文献类型：期刊论文

作者Ge, Dinghao3; Luo, Ronghui3; Wang, Xiaoxia3; Yang, Liang1; Xiong, Wen2; Wang, Fei3
刊名APPLIED SURFACE SCIENCE
出版日期2021-11-15
卷号566页码:9
ISSN号0169-4332
关键词Photocatalytic Janus transition-metal dichalcogenide First-principles calculation Electric field
DOI10.1016/j.apsusc.2021.150639
通讯作者Xiong, Wen(nanowenxiong@126.com) ; Wang, Fei(wfei@zzu.edu.cn)
英文摘要Structural symmetry-breaking plays a crucial role in determining the electronic structures of two-dimensional (2D) materials. Janus transition-metal dichalcogenides (TMDs) break the out-of-plane mirror symmetry of TMD and induce a built-in electric field in the 2D Janus TMD to present rather exotic properties with applications. There forms a coupled electric field by the intra-layer and inter-layer of Janus TMDs with the stacking van der Waals (vdW) heterojunctions, which can effectively change the intrinsic property and reconstruct the band structure. Here, vdW heterojunction composed of Janus WXY (X/Y = 5, Se and Te; X not equal Y) and C3N4 is explored by using the first-principles calculation method. The results show that all the vdW heterojunctions, except WSTe/C3N4, can meet the band gap and band-edge position requirements of photocatalytic water splitting when they are modulated by a limited external electric field. The detailed electronic analysis shows that the external electric field will affect the band-edge position and further change the band gap of the type-II vdW heterojunction. Finally, only WSeTe/C3N4 vdW heterojunction possessing high optical absorption strength and broad spectrum width is the best candidate for photocatalytic water splitting. This work provides a new understanding and stimulates more studies for photocatalytic water splitting in Janus based vdW heterojunctions.
资助项目National Natural Science Foundation of China[62074021] ; National Natural Science Foundation of China[51871156] ; Natural Science Foun-dation Project of CQ CSTC[cstc2020jcyj-msxmX0822] ; key science and technology research project of Henan Province[192102310299]
WOS研究方向Chemistry ; Materials Science ; Physics
语种英语
出版者ELSEVIER
WOS记录号WOS:000691203700005
源URL[http://119.78.100.138/handle/2HOD01W0/14224]  
专题中国科学院重庆绿色智能技术研究院
通讯作者Xiong, Wen; Wang, Fei
作者单位1.Hainan Univ, Sch Mat Sci & Engn, Haikou 570228, Hainan, Peoples R China
2.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing 400714, Peoples R China
3.Zhengzhou Univ, Sch Phys & Microelect, Int Lab Quantum Funct Mat Henan, Zhengzhou 450001, Peoples R China
推荐引用方式
GB/T 7714		 Ge, Dinghao,Luo, Ronghui,Wang, Xiaoxia,et al. Internal and external electric field tunable electronic structures for photocatalytic water splitting: Janus transition-metal chalcogenides/C3N4 van der Waals heterojunctions[J]. APPLIED SURFACE SCIENCE,2021,566:9.
APA Ge, Dinghao,Luo, Ronghui,Wang, Xiaoxia,Yang, Liang,Xiong, Wen,&Wang, Fei.(2021).Internal and external electric field tunable electronic structures for photocatalytic water splitting: Janus transition-metal chalcogenides/C3N4 van der Waals heterojunctions.APPLIED SURFACE SCIENCE,566,9.
MLA Ge, Dinghao,et al."Internal and external electric field tunable electronic structures for photocatalytic water splitting: Janus transition-metal chalcogenides/C3N4 van der Waals heterojunctions".APPLIED SURFACE SCIENCE 566(2021):9.

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来源：重庆绿色智能技术研究院

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