Electronic properties of NiO (110)/CH3NH3PbI3 (100) interface from the first-principles calculations

doi:10.1016/j.cplett.2018.07.047

	Electronic properties of NiO (110)/CH3NH3PbI3 (100) interface from the first-principles calculations
	Si, Fengjuan 1,2; Tang, Fuling 1,3; Xue, Hongtao 3
刊名	Chemical Physics Letters
	2018-09-01
卷号	707 页码:133-139
关键词	Binding energy Calculations Electronic properties Interface states Lattice mismatch Lead compounds Nickel oxide Semiconductor quantum wells D orbitals First-principles calculation
ISSN号	00092614
DOI	10.1016/j.cplett.2018.07.047
英文摘要	The electronic properties of NiO (1 1 0)/MAPbI3 (1 0 0) interface are investigated by the first-principles calculations. The NiO (1 1 0)/MAPbI3 (1 0 0) interfacial lattice mismatch is 7.3%. The binding energy of the NiO (1 1 0)/MAPbI3 (1 0 0) interface is −0.059 J/m2, and the atoms bonding is irregular at the interface. There are some interface states nearby the NiO (1 1 0)/MAPbI3 (1 0 0) interface. Interface states of the NiO (1 1 0)/MAPbI3 (1 0 0) interface mainly are attributed to I-5p, O-2p and Ni-3d orbitals on the MAPbI3 (1 0 0) layer1 and NiO (1 1 0) layer1. © 2018
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	Elsevier B.V., Netherlands
WOS记录号	WOS:000441540400021
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/150621]
专题	材料科学与工程学院
作者单位	1.School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China; 2.School of Peili Mechanical Engineering, Lanzhou City University, Lanzhou; 730070, China 3.State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou; 730050, China;
推荐引用方式 GB/T 7714	Si, Fengjuan,Tang, Fuling,Xue, Hongtao. Electronic properties of NiO (110)/CH3NH3PbI3 (100) interface from the first-principles calculations[J]. Chemical Physics Letters,2018,707:133-139.
APA	Si, Fengjuan,Tang, Fuling,&Xue, Hongtao.(2018).Electronic properties of NiO (110)/CH3NH3PbI3 (100) interface from the first-principles calculations.Chemical Physics Letters,707,133-139.
MLA	Si, Fengjuan,et al."Electronic properties of NiO (110)/CH3NH3PbI3 (100) interface from the first-principles calculations".Chemical Physics Letters 707(2018):133-139.