Role of high-order anharmonicity and off-diagonal terms in thermal conductivity: A case study of multiphase CsPbBr3

被引：16
|
作者：
Wang X. [1 ]
Gao Z. [1 ]
Zhu G. [2 ]
Ren J. [3 ]
Hu L. [1 ]
Sun J. [1 ]
Ding X. [1 ]
Xia Y. [4 ]
Li B. [5 ,6 ]
机构：
[1] State Key Laboratory for Mechanical Behavior of Materials, Xi'An Jiaotong University, Xi'an
[2] School of Microelectronics, Southern University of Science and Technology, Shenzhen
[3] Center for Phononics and Thermal Energy Science, China-EU Joint Center for Nanophononics, Key Laboratory of Special Artificial Microstructure Materials and Technology, School of Physics Sciences and Engineering, Tongji University, Shanghai
[4] Department of Mechanical and Materials Engineering, Portland State University, Portland, 97201, OR
[5] Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen
[6] Paul M. Rady Department of Mechanical Engineering, Department of Physics, University of Colorado, Boulder, 80305-0427, CO
来源：
Physical Review B | 2023年 / 107卷 / 21期
基金：
中国博士后科学基金; 中国国家自然科学基金;
关键词：
All Open Access; Green;
D O I：
10.1103/PhysRevB.107.214308
中图分类号：
学科分类号：
摘要：
We investigate the influence of three- and four-phonon scattering, perturbative anharmonic phonon renormalization, and off-diagonal terms of coherent phonons on the thermal conductivity of CsPbBr3 phase change perovskite, by using advanced implementations and first-principles simulations. Our study spans a wide temperature range covering the entire structural spectrum. Notably, we demonstrate that the interactions between acoustic and optical phonons result in contrasting trends of phonon frequency shifts for the high-lying optical phonons in orthorhombic and cubic CsPbBr3 as temperature varies. Our findings highlight the significance of wavelike tunneling of coherent phonons in ultralow and glasslike thermal conductivity in halide perovskites. © 2023 American Physical Society.
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