Bonding and electronic properties of the Cu2ZnSnS4 /WZ-ZnO interface from first-principles calculations

doi:10.1088/0022-3727/49/28/285107

	Bonding and electronic properties of the Cu2ZnSnS4 /WZ-ZnO interface from first-principles calculations
	Cheng, Yu-Wen 1; Tang, Fu-Ling 1; Xue, Hong-Tao 1; Liu, Hong-Xia 1; Gao, Bo 1; Feng, Yu-Dong 2
刊名	Journal of Physics D: Applied Physics
	2016-06-21
卷号	49 期号:28
关键词	Binding energy Calculations Charge transfer Copper compounds Electronic density of states Electronic properties Heterojunctions II-VI semiconductors Lattice mismatch Semiconductor quantum wells Tin compounds Zinc oxide Band offsets Cu2ZnSnS4 Density of state First-principles calculation Interface structures Interfacial adhesions Orbital hybridization ZnO layers
ISSN号	00223727
DOI	10.1088/0022-3727/49/28/285107
英文摘要	We theoretically explored the interface structure, binding energy, band offsets and electronic properties of the CZTS (1 0 2)/WZ-ZnO (1 1 0) interface from first-principles calculations. The interface has a small lattice mismatch of less than 3.2%. The interface binding energy is about -0.21 J m-2. The values of band offset indicate that such an interface belongs to the type-I heterojunction. New electronic density of states, the so called interface states, appear near the Fermi level. These states are attributed to Cu 3d, Sn 5s, S 3s and 3p orbitals on the first CZTS layer, Zn 4s and 3d, O 2s and 2p orbitals on the first WZ-ZnO layer. The orbital hybridizations and charge transfers on both sides strengthen the interfacial adhesion. © 2016 IOP Publishing Ltd.
WOS研究方向	Physics
语种	英语
出版者	Institute of Physics Publishing
WOS记录号	WOS:000383675600008
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/112784]
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	1.Department of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou; 730050, China; 2.Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou; 730000, China
推荐引用方式 GB/T 7714	Cheng, Yu-Wen,Tang, Fu-Ling,Xue, Hong-Tao,et al. Bonding and electronic properties of the Cu2ZnSnS4 /WZ-ZnO interface from first-principles calculations[J]. Journal of Physics D: Applied Physics,2016,49(28).
APA	Cheng, Yu-Wen,Tang, Fu-Ling,Xue, Hong-Tao,Liu, Hong-Xia,Gao, Bo,&Feng, Yu-Dong.(2016).Bonding and electronic properties of the Cu2ZnSnS4 /WZ-ZnO interface from first-principles calculations.Journal of Physics D: Applied Physics,49(28).
MLA	Cheng, Yu-Wen,et al."Bonding and electronic properties of the Cu2ZnSnS4 /WZ-ZnO interface from first-principles calculations".Journal of Physics D: Applied Physics 49.28(2016).