Related papers: Revisiting thermal transport in CuCl: First-princi…
Understanding the mechanisms of thermal conduction in graphene is a long-lasting research topic, due to its high thermal conductivity. Peierls-Boltzmann transport equation (PBTE) based studies have revealed many unique phonon transport…
Understanding heat transfer across solid-liquid interfaces is central to thermal management and energy technologies, yet whether the interfacial thermal conductance (ITC) depends on the timescale of heating remains unclear. Here we use…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering mechanisms that produce thermal resistance. In…
Detailed understanding of vibrational heat transfer mechanisms between solids is essential for the efficient thermal engineering and control of nanomaterials. We investigate the frequency dependence of anharmonic scattering and interfacial…
Wavepacket transport across a nonlinear region is studied numerically at zero and finite temperatures. In contrary to the zero temperature case which demonstrates ballistic transport, finite temperature lattice vibrations suppresses the…
Defective chalcopyrites have recently emerged as promising thermoelectric materials because their ordered intrinsic vacancies can profoundly reshape both lattice dynamics and electronic structure. Here, we present a comprehensive…
Data-driven machine learning (ML) has demonstrated tremendous potential in material property predictions. However, the scarcity of materials data with costly property labels in the vast chemical space presents a significant challenge for ML…
We show that the commonly used lowest-order theory of phonon-phonon interactions frequently fails to accurately describe the anharmonic phonon decay rates and thermal conductivity ($\kappa$), even among strongly bonded crystals. Applying a…
Various two-dimensional (2D) materials with graphene-like buckled structure emerge, and the $\beta$-phase AsP monolayer has been recently proposed to be thermodynamically stable from first-principles calculations. The studies of thermal…
Layered perovskite lithium yttrium titanate ($\rm LiYTiO_4$) has recently emerged as a promising low-potential, ultrahigh-rate intercalation-type anode material for lithium-ion batteries; however, its lattice dynamics and thermal transport…
Chalcogenide perovskites provide a promising avenue for non-toxic, stable thermoelectric materials. Here, thermal transport and thermoelectric properties of BaZrS$_3$ as a typical orthorhombic perovskite are investigated. An extremely low…
Heat transport in low-dimensional systems has attracted enormous attention from both theoretical and experimental aspects due to its significance to the perception of fundamental energy transport theory and its potential applications in the…
In the calculations of lattice thermal conductivity ($\kappa_{\text{L}}$), vital contributions stemming from four-phonon scattering are often neglected. The significance of four-phonon scattering in the thermal transport properties of…
$\alpha$-RuCl$_3$, a well-known candidate material for Kitaev quantum spin liquid, is prone to stacking disorder due to the weak van der Waals bonding between the honeycomb layers. After a decade of intensive experimental and theoretical…
Lattice thermal conductivity ($\kappa_{\rm L}$) is a crucial characteristic of crystalline solids with significant implications for practical applications. While the higher order of anharmonicity of phonon gas model is commonly used for…
It has been generally accepted that unfilled skutterudites process high lattice thermal conductivity ($\kappa_{l}$) that can be efficiently reduced upon filling. Here by using first principles Boltzmann-Peierls transport calculations, we…
The anharmonicity of atomic motion limits the thermal conductivity in crystalline solids. However, a microscopic understanding of the mechanisms active in strong thermal insulators is lacking. In this letter, we classify 465 experimentally…
In spite of their relatively high lattice thermal conductivity $\kappa_{\ell}$, the XNiSn (X=Ti, Zr or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies have shown that $\kappa_{\ell}$ can be reduced by…
The lattice thermal conductivity ($\kappa$) of newly synthesized two-dimensional (2D) MoSi$_2$N$_4$ family and its associated abnormality is anatomized by $ab$ $initio$ phonon Boltzmann transport calculations. $\kappa$ of MoSi$_2$N$_4$ and…