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, Fuling 1,3; Cheng, Yuwen 1; Xue, Hongtao 1
刊名	Journal of Materials Science
	2017-12-01
卷号	52 期号:24 页码:13841-13851
关键词	Binding energy Calculations Charge transfer Electronic properties II-VI semiconductors Lattice mismatch Optical properties Oxide minerals Semiconductor quantum wells Zinc oxide Zinc sulfide Atomic charge Charge density difference Electronic and optical properties First-principles calculation Optical and electronic properties Orbitals Wurtzite zno
ISSN号	00222461
DOI	10.1007/s10853-017-1276-2
英文摘要	The atomistic geometry, binding energy, optical and electronic properties of wurtzite-ZnO (WZ-ZnO) (100)/CH3NH3PbI3 (MAPbI3) (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/m2. 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)/MAPbI3 (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. © 2017, Springer Science+Business Media, LLC.
WOS研究方向	Materials Science
语种	英语
出版者	Springer Science and Business Media, LLC
WOS记录号	WOS:000411878700014
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/150200]
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, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou; 730050, China; 2.Department of Materials Engineering, Lanzhou Institute of Technology, Lanzhou; 730050, China; 3.Department of Chemistry, Texas A&M University, 700 Univ Blvd, Kingsville; TX; 78363, United States
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.