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

Wang，Xiaoying1; Gao，Zhibin1; Zhu，Guimei2; Ren，Jie3; Hu，Lei1; Sun，Jun1; Ding，Xiangdong1; Xia，Yi4; Li，Baowen5,6

2023-06-01

10.1103/PhysRevB.107.214308

Physical Review B   Impact Factor & Quartile

2469-9950

2469-9969

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.

English

NI Journal Papers

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PHYSICS

2-s2.0-85163426347

Scopus

1.State Key Laboratory for Mechanical Behavior of Materials,Xi'An Jiaotong University,Xi'an,710049,China
2.School of Microelectronics,Southern University of Science and Technology,Shenzhen,518055,China
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,200092,China
4.Department of Mechanical and Materials Engineering,Portland State University,Portland,97201,United States
5.Department of Materials Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China
6.Paul M. Rady Department of Mechanical Engineering,Department of Physics,University of Colorado,Boulder,80305-0427,United States

Wang，Xiaoying,Gao，Zhibin,Zhu，Guimei,et al. Role of high-order anharmonicity and off-diagonal terms in thermal conductivity: A case study of multiphase CsPbBr3[J]. Physical Review B,2023,107(21).

Wang，Xiaoying.,Gao，Zhibin.,Zhu，Guimei.,Ren，Jie.,Hu，Lei.,...&Li，Baowen.(2023).Role of high-order anharmonicity and off-diagonal terms in thermal conductivity: A case study of multiphase CsPbBr3.Physical Review B,107(21).

Wang，Xiaoying,et al."Role of high-order anharmonicity and off-diagonal terms in thermal conductivity: A case study of multiphase CsPbBr3".Physical Review B 107.21(2023).