Electronic and optical properties of the wurtzite-ZnO/CH3NH3PbI3 interface: first-principles calculations

doi:10.1007/s10853-017-1276-2

	Electronic and optical properties of the wurtzite-ZnO/CH3NH3PbI3 interface: first-principles calculations
	Si, Fengjuan 1; Hu, Wei 2; Tang, Fuling1,3 ; Cheng, Yuwen 1; Xue, Hongtao1
	2017-12
发表期刊	JOURNAL OF MATERIALS SCIENCE
ISSN	0022-2461
卷号	52 期号:24 页码:13841-13851
摘要	The atomistic geometry, binding energy, optical and electronic properties of wurtzite-ZnO (WZ-ZnO) (100)/CH3NH3PbI3 (MAPbI(3)) (112) interface were studied with the first-principles calculations. The lattice mismatch of this interface is 8.9%, and the interface binding energy is -0.164 J/m(2). Interface states appear nearby the Fermi level, which come from the contribution of O-2p orbital, I-5p orbital and Pb-6s orbital. The atom orbitals of WZ-ZnO (100)/MAPbI(3) (112) interface have hybridizations. Through the analysis of charge density difference and Bader atomic charges, it is found that there is obvious charge transfer at the interface.
DOI	10.1007/s10853-017-1276-2
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[11764027] ; National Natural Science Foundation of China[11364025]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000411878700014
出版者	SPRINGER
引用统计	被引频次：10[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/33003
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, Fuling
作者单位	1.Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 2.Lanzhou Inst Technol, Dept Mat Engn, Lanzhou 730050, Gansu, Peoples R China 3.Texas A&M Univ, Dept Chem, 700 Univ Blvd, Kingsville, TX 78363 USA
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	Si, Fengjuan,Hu, Wei,Tang, Fuling,et al. Electronic and optical properties of the wurtzite-ZnO/CH3NH3PbI3 interface: first-principles calculations[J]. JOURNAL OF MATERIALS SCIENCE,2017,52(24):13841-13851.
APA	Si, Fengjuan,Hu, Wei,Tang, Fuling,Cheng, Yuwen,&Xue, Hongtao.(2017).Electronic and optical properties of the wurtzite-ZnO/CH3NH3PbI3 interface: first-principles calculations.JOURNAL OF MATERIALS SCIENCE,52(24),13841-13851.
MLA	Si, Fengjuan,et al."Electronic and optical properties of the wurtzite-ZnO/CH3NH3PbI3 interface: first-principles calculations".JOURNAL OF MATERIALS SCIENCE 52.24(2017):13841-13851.

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