Effects of vertical strain and electric field on the electronic properties and interface contact of graphene/InP vdW heterostructure

doi:10.1016/j.commatsci.2021.110677

	Effects of vertical strain and electric field on the electronic properties and interface contact of graphene/InP vdW heterostructure
	Lu, Xuefeng; Li, Lingxia; Guo, Xin; Ren, Junqiang; Xue, Hongtao; Tang, Fuling
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2021-10
卷号	198
关键词	Graphene InP Heterostructure Vertical strain Electric field Schottky barrier
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2021.110677
英文摘要	The graphene/InP Schottky heterojunction solar cells, possessing a great significance in special applications of space optoelectronic devices, have been realized experimentally, however, the mechanism of the contact nature is lack. In this contribution, using first-principles calculation, we investigate the electronic properties and interface contacts of heterostructures through varying interlayer spacing and applying external electric fields. Our results indicate that graphene/InP is a typical vdW heterostructure with an equilibrium layer spacing of 3.65 angstrom. A small band gap of approximately 67 meV is opened, indicating a promising prospect concerning optoelectronic devices. Meanwhile, the formation of built-in electric field significantly promotes the separation of photogenerated electron-hole pairs. Additionally, the p-type Schottky contact with 0.04 eV p-type and 2.03 eV ntype SBH, respectively, is formed in the most stable configuration. Importantly, when the interlayer distance decreases below 3.6 angstrom, the heterostructure changes from p-type Schottky contact to p-type Ohmic contact. When exerting a negative electric field, the heterostructure belongs to p-type Ohmic contact. As the electric field increases to 0.55 V/angstrom, the transition from p-type to n-type Schottky contact is observed. These findings may be expected to have significant guiding value for design and fabrication of nano-devices based on graphene/InP vdW heterostructure.
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000690580400001
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/148559]
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	Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China
推荐引用方式 GB/T 7714	Lu, Xuefeng,Li, Lingxia,Guo, Xin,et al. Effects of vertical strain and electric field on the electronic properties and interface contact of graphene/InP vdW heterostructure[J]. COMPUTATIONAL MATERIALS SCIENCE,2021,198.
APA	Lu, Xuefeng,Li, Lingxia,Guo, Xin,Ren, Junqiang,Xue, Hongtao,&Tang, Fuling.(2021).Effects of vertical strain and electric field on the electronic properties and interface contact of graphene/InP vdW heterostructure.COMPUTATIONAL MATERIALS SCIENCE,198.
MLA	Lu, Xuefeng,et al."Effects of vertical strain and electric field on the electronic properties and interface contact of graphene/InP vdW heterostructure".COMPUTATIONAL MATERIALS SCIENCE 198(2021).