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-Ling1 ; Xue, Hong-Tao1 ; Liu, Hong-Xia 1; Gao, Bo 1; Feng, Yu-Dong 2
	2016-06-21
发表期刊	Journal of Physics D: Applied Physics
ISSN	00223727
卷号	49 期号:28
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.
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
DOI	10.1088/0022-3727/49/28/285107
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Applied
WOS记录号	WOS:000383675600008
出版者	Institute of Physics Publishing
EI入藏号	20162902609005
EI主题词	Interface states
EI分类号	482.2 Minerals - 714.2 Semiconductor Devices and Integrated Circuits - 801.4 Physical Chemistry - 802.2 Chemical Reactions - 804.2 Inorganic Compounds - 921 Mathematics - 931 Classical Physics ; Quantum Theory ; Relativity - 931.2 Physical Properties of Gases, Liquids and Solids - 932 High Energy Physics ; Nuclear Physics ; Plasma Physics - 932.1 High Energy Physics - 933.1.1 Crystal Lattice
来源库	Compendex
分类代码	714.2 Semiconductor Devices and Integrated Circuits - 801.4 Physical Chemistry - 802.2 Chemical Reactions - 804.2 Inorganic Compounds - 921 Mathematics - 931 Classical Physics; Quantum Theory; Relativity - 931.2 Physical Properties of Gases, Liquids and Solids - 932 High Energy Physics; Nuclear Physics; Plasma Physics - 932.1 High Energy Physics - 933.1.1 Crystal Lattice
引用统计	被引频次：8[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://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
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
第一作者单位	兰州理工大学
通讯作者单位	兰州理工大学
第一作者的第一单位	兰州理工大学
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).