Thermodynamic Origin of the Photostability of the Two-Dimensional Perovskite PEA2Pb(I1-XBrX)4

被引：21

作者：

Chen, Zehua ^{[1
,2
]}

Xue, Haibo ^{[1
,2
]}

Brocks, Geert ^{[1
,2
,3
,4
]}

Bobbert, Peter A. ^{[2
,5
]}

Tao, Shuxia ^{[1
,2
]}

机构：

[1] Eindhoven Univ Technol, Dept Appl Phys, Mat Simulat & Modelling, NL-5600 MB Eindhoven, Netherlands

[2] Eindhoven Univ Technol, Ctr Computat Energy Res, Dept Appl Phys, NL-5600 MB Eindhoven, Netherlands

[3] Univ Twente, Fac Sci & Technol, Computat Mat Sci, NL-7500 AE Enschede, Netherlands

[4] Univ Twente, MESA Inst Nanotechnol, NL-7500 AE Enschede, Netherlands

[5] Eindhoven Univ Technol, Mol Mat & Nanosyst, NL-5600 MB Eindhoven, Netherlands

来源：

ACS ENERGY LETTERS | 2023年 / 8卷 / 02期

关键词：

HYBRID PEROVSKITES; CHARGE-CARRIER; HALIDE; CATION; APPROXIMATION; EFFICIENT; ABSORBER; METAL;

D O I：

10.1021/acsenergylett.2c02463

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The two-dimensional (2D) mixed halide perovskite PEA2Pb(I1-xBrx)4 exhibits high phase stability under illumination as compared to the three-dimensional (3D) counterpart MAPb(I1-xBrx)3. We explain this difference using a thermodynamic theory that considers the sum of a compositional and a photocarrier free energy. Ab initio calculations show that the improved compositional phase stability of the 2D perovskite is caused by a preferred I-Br distribution, leading to a much lower critical temperature for halide segregation in the dark than for the 3D perovskite. Moreover, a smaller increase of the band gap with Br concentration x and a markedly shorter photocarrier lifetime in the 2D perovskite reduce the driving force for phase segregation under illumination, enhancing the photostability.

引用

页码：943 / 949

页数：7

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