Lattice structures and electronic properties of WZ-CuInS2/WZ-CdS interface from first-principles calculations

doi:10.1088/1674-1056/25/12/123101

CORC > 兰州理工大学 > 兰州理工大学 > 省部共建有色金属先进加工与再利用国家重点实验室

	Lattice structures and electronic properties of WZ-CuInS2/WZ-CdS interface from first-principles calculations
	Liu, Hong-Xia 1; Tang, Fu-Ling 1; Xue, Hong-Tao 1; Zhang, Yu 1; Cheng, Yu-Wen 1; Feng, Yu-Dong 2
刊名	CHINESE PHYSICS B
	2016-12
卷号	25 期号:12
关键词	first-principles calculation WZ-CIS/WZ-CdS interface density of states interface bonding energy interface states
ISSN号	1674-1056
DOI	10.1088/1674-1056/25/12/123101
英文摘要	Using the first-principles plane-wave calculations within density functional theory, the perfect bi-layer and monolayer terminated WZ-CIS (100)/WZ-CdS (100) interfaces are investigated. After relaxation the atomic positions and the bond lengths change slightly on the two interfaces. The WZ-CIS/WZ-CdS interfaces can exist stably, when the interface bonding energies are -0.481 J/m(2) (bi-layer terminated interface) and 0.677 J/m(2) (monolayer terminated interface). Via analysis of the density of states, difference charge density and Bader charges, no interface state is found near the Fermi level. The stronger adhesion of the monolayer terminated interface is attributed to more electron transformations and orbital hybridizations, promoting stable interfacial bonds between atoms than those on a bi-layer terminated interface.
资助项目	National Natural Science Foundation of China[11164014][11364025] ; Gansu Science and Technology Pillar Program, China[1204GKCA057]
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000390362300011
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/33521]
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
通讯作者	Tang, Fu-Ling
作者单位	1.Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China 2.Lanzhou Inst Phys, Sci & Technol Surface Engn Lab, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Liu, Hong-Xia,Tang, Fu-Ling,Xue, Hong-Tao,et al. Lattice structures and electronic properties of WZ-CuInS2/WZ-CdS interface from first-principles calculations[J]. CHINESE PHYSICS B,2016,25(12).
APA	Liu, Hong-Xia,Tang, Fu-Ling,Xue, Hong-Tao,Zhang, Yu,Cheng, Yu-Wen,&Feng, Yu-Dong.(2016).Lattice structures and electronic properties of WZ-CuInS2/WZ-CdS interface from first-principles calculations.CHINESE PHYSICS B,25(12).
MLA	Liu, Hong-Xia,et al."Lattice structures and electronic properties of WZ-CuInS2/WZ-CdS interface from first-principles calculations".CHINESE PHYSICS B 25.12(2016).