First-principles study on the initial decomposition process of CH3NH3PbI3

Xue, Yuanbin1,2; Shan, Yueyue1; Xu, Hu1

2017-09-28

10.1063/1.4995496

JOURNAL OF CHEMICAL PHYSICS   影响因子和分区

0021-9606

1089-7690

Hybrid perovskites are promising materials for high-performance photovoltaics. Unfortunately, hybrid perovskites readily decompose in particular under humid conditions, and the mechanisms of this phenomenon have not yet been fully understood. In this work, we systematically studied the possible mechanisms and the structural properties during the initial decomposition process of MAPbI(3) (MA =CH3NH3+) using first-principles calculations. The theoretical results show that it is energetically favorable for PbI2 to nucleate and crystalize from the MAPbI(3) matrix ahead of other decomposition products. Additionally, the structural instability is an intrinsic property of MAPbI(3), regardless of whether the system is exposed to humidity. We find that H2O could facilitate the desorption of gaseous components, acting as a catalyst to transfer the H+ ion. These results provide insight into the cause of the instability of MAPbI(3) and may improve our understanding of the properties of hybrid perovskites. Published by AIP Publishing.

SCI ; EI

英语

第一 ; 通讯

Basic Research Program of Science, Technology and Innovation Commission of Shenzhen Municipality[JCYJ20160531190054083]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:000412101100032

AMER INST PHYSICS

20174104252376

Calculations ; Hybrid materials ; Layered semiconductors ; Perovskite

Minerals:482.2 ; Mathematics:921

CHEMISTRY

Web of Science

1.South Univ Sci & Technol China, Dept Phys, Shenzhen 518055, Peoples R China
2.Wuhan Univ, Sch Phys & Technol, Wuhan 430072, Hubei, Peoples R China

Xue, Yuanbin,Shan, Yueyue,Xu, Hu. First-principles study on the initial decomposition process of CH3NH3PbI3[J]. JOURNAL OF CHEMICAL PHYSICS,2017,147(12).

Xue, Yuanbin,Shan, Yueyue,&Xu, Hu.(2017).First-principles study on the initial decomposition process of CH3NH3PbI3.JOURNAL OF CHEMICAL PHYSICS,147(12).

Xue, Yuanbin,et al."First-principles study on the initial decomposition process of CH3NH3PbI3".JOURNAL OF CHEMICAL PHYSICS 147.12(2017).