相关论文: Copper delocalization leads to ultralow thermal co…

Double cation chalcohalide have recently been emerged as the interesting candidates for sustainable energy conversion applications, owing to their intrinsic chemical tunability, suitable band gap, and low thermal conductivity. With this…

First-principles calculations demonstrate an exceptional decoupling of charge and thermal transport along the \textit{a}-axis in CuBiSCl$_2$. The material achieves superior electron mobility (138 cm$^2$/V$\cdot$s at 300 K) through…

Within the framework of the unified theory thermal transport model, the competing contributions of coherent and incoherent terms create a trade-off relationship, posing substantial challenges to achieving a reduction in overall $\rm…

We thoroughly investigate the microscopic mechanisms of the thermal transport in orthorhombic \textit{o}-CsCu$_5$S$_3$ by integrating the first-principles-based self-consistent phonon calculations (SCP) with the linearized Wigner transport…

Mixed-anion compounds, which incorporate multiple types of anions into materials, displays tailored crystal structures and physical/chemical properties, garnering immense interests in various applications such as batteries, catalysis,…

In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…

Materials with ultralow thermal conductivity are of great interest for efficient energy conversion and thermal barrier coating. Copper-based semiconductors such as copper chalcogenides and copper halides are known to possess extreme low…

Excitations and scatterings among the quantized lattice vibrations, i.e., phonons, govern the lattice thermal conductivity ($\kappa_l$) in crystalline solids. Therefore, effective modulation of $\kappa_l$ can be achieved through selective…

Fundamental understanding of thermal transport in compounds with ultra-low thermal conductivity remains challenging, primarily due to the limitations of conventional lattice dynamics and heat transport models. In this study, we investigate…

Damping of phonon momentum suppresses the lattice thermal conductivity (kl) through low energy acoustic-optical phonon interactions. We studied the thermal transport properties and underlying mechanism of phonon interactions in the large…

Large unit cell copper-chalcogenide based minerals with high crystalline anharmonicity have a potential for thermoelectric applications owing to their inherent poor lattice thermal conductivity. Here, the softening of copper-selenium…

Using first-principles pseudopotential method and Boltzmann transport theory, we give a comprehensive understanding of the electronic and phonon transport properties of thermoelectric material BiCuSeO. By choosing proper hybrid functional…

Low thermal conductivity is favorable for preserving the temperature gradient between the two ends of a thermoelectric material in order to ensure continuous electron current generation. In high-performance thermoelectric materials, there…

Accurate prediction of lattice thermal conductivity ($\kappa_l$) in strongly anharmonic materials requires renormalized interatomic force constants (IFCs) and appropriate incorporation of diagonal and off-diagonal contributions and…

Crystalline semiconductors with intrinsically low lattice thermal conductivity ($\mathcal{K}$) are vital for device applications such as barrier coatings and thermoelectrics. Quaternary chalcogenide semiconductors such as CuCd$_2$InTe$_4$…

We report first principles calculations, within density functional theory, of copper intercalated titanium diselenides, CuxTiSe2, for values of x ranging from 0 to 0.11. The effect of intercalation on the energy bands and densities of…

The extraordinary properties of two dimensional (2D) materials, such as the extremely high carrier mobility in graphene and the large direct band gaps in transition metal dichalcogenides MX2 (M = Mo or W, X = S, Se) monolayers, highlight…

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…

The anharmonicity of phonons in solid is ultimately rooted in the chemical bonding. However, the direct connection between phonon anharmoncity and chemical bonding is difficult to make experimentally or theoretically, due mainly to their…

We explicitly consider both phonon energy shifts and broadening arising from both cubic and quartic anharmonicities, as well as diagonal/non-diagonal terms of heat flux operators in thermal conductivity. Our findings show that the strong…