Unveiling passivation roles of PEA(+) in CsPbI2Br surface

doi:10.1016/j.chemphys.2022.111651

	Unveiling passivation roles of PEA(+) in CsPbI2Br surface
	Hu, Wei 1,3; Si, Fengjuan 2; Yang, Yutong 3; Xue, Hongtao 3; Li, Wensheng 3; Hu, Jun 4; Tang, Fuling 1,3
刊名	CHEMICAL PHYSICS
	2022-10-01
卷号	562
关键词	First-principles calculations Perovskite solar cell Surface states passivation
ISSN号	0301-0104
DOI	10.1016/j.chemphys.2022.111651
英文摘要	In order to find a material that can reduce or eliminate the surface states of CsPbI2Br (110), CsPbI2Br/ phen-ylethylamine (PEA(+)) system is studied. In this paper, the electronic properties of the PEA(+)-CsPbI2Br (1 1 0) passivation effect were researched by using first-principles method based on density functional theory. The changes of surface states and charge transfer on the CsPbI2Br (1 1 0) surface of before and after passivation are investigated. The calculation results show that adsorbent PEA(+ )greatly weakens the surface states of the surface CsPbI2Br, and density of states value decreases from 16.8 electrons/eV to about 10.5 electrons/eV, with a decrease rate of 37.5%. Compared with atomic Bader charges of bulk CsPbI2Br, the Bader charge change of perovskite surface atoms (I and Br) at the I2Br/PEA(+) interface are relatively small (0.09 e and 0.25 e), which means that CsPbI2Br in the heterojunction is still dominated by internal bonding, and there is no ionic bond with PEA(+). The results reveal the potential mechanism of surface passivation species to improve the surface properties of (CsPbIBr)-Br-2 (110), which provides an effective way to further improve the efficiency of (CsPbIBr)-Br-2-based device perovskite solar cells.
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000830891200002
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/159472]
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.Lanzhou Inst Technol, Dept Mat Engn, Lanzhou 730050, Peoples R China; 2.Lanzhou City Coll, Sch Peili Mech Engn, Lanzhou 730070, Peoples R China; 3.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Sch Mat Sci & Engn, Lanzhou 730050, Peoples R China; 4.Northwest Univ, Sch Chem Engn, Xian 710069, Peoples R China
推荐引用方式 GB/T 7714	Hu, Wei,Si, Fengjuan,Yang, Yutong,et al. Unveiling passivation roles of PEA(+) in CsPbI2Br surface[J]. CHEMICAL PHYSICS,2022,562.
APA	Hu, Wei.,Si, Fengjuan.,Yang, Yutong.,Xue, Hongtao.,Li, Wensheng.,...&Tang, Fuling.(2022).Unveiling passivation roles of PEA(+) in CsPbI2Br surface.CHEMICAL PHYSICS,562.
MLA	Hu, Wei,et al."Unveiling passivation roles of PEA(+) in CsPbI2Br surface".CHEMICAL PHYSICS 562(2022).