Origin of Phase Transitions in Inorganic Lead Halide Perovskites: Interplay between Harmonic and Anharmonic Vibrations

被引：30

作者：

Li, Zhi-Gang ^{[1
,2
]}

Zacharias, Marios ^{[3
]}

Zhang, Ying ^{[1
,2
]}

Wei, Fengxia ^{[4
]}

Qin, Yan ^{[1
,2
]}

Yang, Yong-Qing ^{[5
]}

An, Lian-Cai ^{[1
,2
]}

Gao, Fei-Fei ^{[1
,2
]}

Li, Wei ^{[1
,2
]}

Even, Jacky ^{[3
]}

Bu, Xian-He ^{[1
,2
]}

机构：

[1] Nankai Univ, Smart Sensing Interdisciplinary Sci Ctr, Sch Mat Sci & Engn, Tianjin 300350, Peoples R China

[2] TKL Met & Mol Based Mat Chem, Tianjin 300350, Peoples R China

[3] Univ Rennes, Inst FOTON, INSA Rennes, CNRS, F-35000 Rennes, France

[4] Agcy Sci Technol & Res, Inst Mat Res & Engn, Singapore 138634, Singapore

[5] Natl Univ Singapore, Dept Elect & Comp Engn, Singapore 117576, Singapore

来源：

ACS ENERGY LETTERS | 2023年 / 8卷 / 07期

基金：

中国国家自然科学基金;

关键词：

HIGH-EFFICIENCY; NANOCRYSTALS; STABILITY;

D O I：

10.1021/acsenergylett.3c00881

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：

Inorganiclead halide perovskites (ILHPs) exhibit a series of phasetransitions, and stabilization of the phases with desirable optoelectronicproperties remains a major challenge. However, the intrinsic originsof structural instabilities in CsPbX3 (X = Br, I) are stillelusive. Herein, the important role of harmonic and anharmonic vibrationsin influencing thermodynamic fluctuations of ILHPs was revealed, throughcombined lattice dynamics and multiphonon theory calculations, andverified by diffraction experiments. Our results demonstrate thatthe transition between & delta;- and & gamma;-CsPbI3 is drivenby harmonic vibrations, unveiling the mysterious mechanism for stabilizing & gamma;-CsPbI3 via applying strain. Moreover, the successivetransitions from the & alpha;- to & beta;- and & beta;- to & gamma;-phasesof CsPbX3 are driven by anharmonic vibrations. These structuraldynamics are strongly coherent with the phonon diffuse scattering,substantially affecting the thermal conductivity and carrier relaxation.This work provides guidelines for maintaining favorable ILHP phasesthrough delicately manipulating their lattice dynamics.

引用

页码：3016 / 3024

页数：9

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