First-Principles Study of Electronic Properties of SnO2/CsPbI2Br Interface

doi:10.1007/s11664-021-08743-9

	First-Principles Study of Electronic Properties of SnO2/CsPbI2Br Interface
	Hu, Wei 2,3; An, Junpeng 2; Si, Fengjuan 1; Xue, Hongtao 2; Tang, Fuling 2; Li, Wensheng 2
刊名	JOURNAL OF ELECTRONIC MATERIALS
	2021-02
卷号	50 期号:4 页码:-
关键词	Binding energy Bromine compounds Calculations Chemical bonds Density functional theory Electronic properties Lattice mismatch Lattice theory Lead compounds Perovskite Perovskite solar cells Semiconductor quantum wells Doping modification First-principles calculation First-principles study Heterogeneous interfaces Interface control Interface orientation Microscopic properties Theoretical research
ISSN号	0361-5235
DOI	10.1007/s11664-021-08743-9
英文摘要	More research work has focused on device structure preparation, doping modification, and interface control of CsPbI2Br-based solar cells, whereas less basic theoretical research has been carried out on CsPbI2Br-based perovskite solar cells. It is necessary to find a suitable method to accurately describe the microscopic properties of CsPbI2Br-based perovskite solar cells. Therefore, this paper starts from the interface regulation of all-inorganic perovskite CsPbI2Br to study in detail the local lattice and electronic properties of the light-absorbing layer (CsPbI2Br)/electron transporting layer (SnO2) heterogeneous interface at the atomic and electronic levels by using first-principles calculations based on density functional theory (DFT). The results show that the lattice mismatch at the CsPbI2Br (100)/SnO2 (110) heterogeneous interface is 6.4% while the interface binding energy is -0.79 J/m(2), indicating that the interface orientation and bonding modes can exist stably. Density of states (DOS) calculations reveal that the CsPbI2Br (100)/SnO2 (110) interface presents some interface states caused by I 5p and O 2p orbitals near to the Fermi level, which is one of the reasons for the low conversion efficiency of such solar cells.
WOS研究方向	Engineering ; Materials Science ; Physics
语种	英语
出版者	Springer
WOS记录号	WOS:000615766000002
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/147293]
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, Fuling
作者单位	1.Lanzhou City Coll, Sch Peili Mech Engn, Lanzhou 730070, Peoples R China 2.Lanzhou Univ Technol, Sch Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China; 3.Lanzhou Inst Technol, Dept Mat Engn, Lanzhou 730050, Peoples R China;
推荐引用方式 GB/T 7714	Hu, Wei,An, Junpeng,Si, Fengjuan,et al. First-Principles Study of Electronic Properties of SnO2/CsPbI2Br Interface[J]. JOURNAL OF ELECTRONIC MATERIALS,2021,50(4):-.
APA	Hu, Wei,An, Junpeng,Si, Fengjuan,Xue, Hongtao,Tang, Fuling,&Li, Wensheng.(2021).First-Principles Study of Electronic Properties of SnO2/CsPbI2Br Interface.JOURNAL OF ELECTRONIC MATERIALS,50(4),-.
MLA	Hu, Wei,et al."First-Principles Study of Electronic Properties of SnO2/CsPbI2Br Interface".JOURNAL OF ELECTRONIC MATERIALS 50.4(2021):-.