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Ion migration in Br-doped MAPbI3 and its inhibition mechanisms investigated via quantum dynamics simulations

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Abstract

MAPb(I1−xBrx)3 is widely used as a window layer in tandem solar cells. Ion migration is one of the most important factors that results in phase separation in MAPb(I1−xBrx)3 and eventually causes a decrease of cell performance. Recent research demonstrates that the doping of Cs+ and the formation of low-dimensional perovskite structures are effective means of inhibiting the migration. To investigate the causes of the migration and its inhibition mechanisms in hybrid halide perovskite materials, large-scale quantum dynamics simulations are conducted on MAPbI3, MAPb(I0.4Br0.6)3 and Cs0.125MA0.875Pb(I0.4Br0.6)3, respectively. By tracking changes in the geometric structures of the perovskite materials before and after doping with Br and Cs+ in the dynamics processes, the precondition for the ion migration is firstly revealed. The dimension reduction of the perovskite skeleton structures by introducing Cs+ is observed. Furthermore, by combining observations with the variations of the band gap values in all the systems, the inhibition mechanisms of Cs+ doping on ion migration in MAPb(I1−xBrx)3 are revealed.

Graphical abstract: Ion migration in Br-doped MAPbI3 and its inhibition mechanisms investigated via quantum dynamics simulations

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Submitted
15 Feb 2020
Accepted
10 Mar 2020
First published
10 Mar 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Ion migration in Br-doped MAPbI3 and its inhibition mechanisms investigated via quantum dynamics simulations

B. Zhang, Y. Liao, L. Tong, Y. Yang and X. Wang, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP00866D

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