The role of high-order anharmonicity and off-diagonal terms in thermal conductivity: a case study of multi-phase CsPbBr3

Abstract

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 wave-like tunneling of coherent phonons in ultralow and glass-like thermal conductivity in halide perovskites.

9 pages, 4 figures

References in corpus (4)

• Distribution of phonon lifetime in Brillouin zone
• Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory
• First-Principles Phonon Quasiparticle Theory Applied to a Strongly Anharmonic Halide Perovskite
• Ultrafast Suppression of the Ferroelectric Instability in KTaO${}_3$

Cited by in corpus (11)

• Machine learning for predicting ultralow thermal conductivity and high ZT in complex thermoelectric materials
• When is the Four-phonon Effect in Half-Heusler Materials more Pronounced?
• Ineffectiveness of Formamidine in Suppressing Ultralow Thermal Conductivity in Cubic Hybrid Perovskite FAPbI3
• Significant four-phonon scattering and its heat transfer implications in crystalline Ge${}_2$Sb${}_2$Te${}_5$
• Copper delocalization leads to ultralow thermal conductivity in chalcohalide CuBiSeCl2
• Anomalous thermal conductivity in 2D silica nanocages of immobilizing noble gas atom
• Bonding Hierarchy and Coordination Interaction Leading to High Thermoelectricity in Wide Bandgap TlAgI2
• PINK: physical-informed machine learning for lattice thermal conductivity
• Unique Hierarchical Rotational Dynamics Induces Ultralow Lattice Thermal Conductivity in Cyanide-bridged Framework Materials
• Role of octahedral tilting induced acoustic softening on limiting thermal transport in SrSnO3
• LLM-driven discovery for carbon allotropes with bond-network entropy