相关论文: Anharmonic effects on lattice dynamics and thermal…
The anharmonic phonon properties of type-I filled inorganic clathrates Ba8 Ga16 Ge30 and Sr8 Ga16 Ge30 are obtained from the first-principles calculations by considering the temperature-dependent sampling of the potential energy surface and…
Using calculations from first principles we have investigated the lattice thermal conductivity of ideal mono- and bi-layer graphene sheets. Our results demonstrate that the intrinsic thermal conductivity of both mono- and bi-layer graphene…
In this theoretical study, we investigate the origins of the very low thermal conductivity of tin selenide (SnSe) using ab-initio calculations. We obtained high-temperature lattice thermal conductivity values that are close to those of…
Phonons are essential for understanding the thermal properties in monolayer transition metal dichalcogenides, which limit their thermal performance for potential applications. We investigate the lattice dynamics and thermodynamic properties…
Understanding lattice dynamics and thermal transport in crystalline compounds with intrinsically low lattice thermal conductivity ($\kappa_L$) is crucial in condensed matter physics. In this work, we investigate the lattice thermal…
We report finite-volume simulations of the phonon Boltzmann transport equation (BTE) for heat conduction across the heterogeneous interfaces in SiGe superlattices. The diffuse mismatch model incorporating phonon dispersion and polarization…
An increasing number of two-dimensional (2D) materials have already been achieved experimentally or predicted theoretically, which have potential applications in nano- and opto-electronics. Various applications for electronic devices are…
For high efficiency thermoelectric power conversion not only improvement of materials properties but also prediction and synthesis of new thermoelectric materials is needed. Here we have carried out a systematic investigation on…
The predictive modeling of lattice thermal conductivity is of fundamental importance for the understanding and design of materials for a wide range of applications. Two major approaches, namely molecular dynamics (MD) simulations and…
Lots of two-dimensional (2D) materials have been predicted theoretically, and further confirmed in experiment, which have wide applications in nanoscale electronic, optoelectronic and thermoelectric devices. Here, the thermoelectric…
Thermoelectric technology is an alternate way to efficiently utilize the energy by converting waste heat into electricity. Thermoelectric requires material with low thermal conductivity to improves its thermoelectric performance. In this…
The lattice thermal conductivity and thermal transport properties of 2D $\alpha$-selenene are investigated based on the first-principles calculations. The isotropic in-plane thermal conductivity is as low as 3.04 W m$^{-1}$ K$^{-1}$ at room…
Very recently, a novel two-dimension (2D) MXene, MoSi$_2$N$_4$, was successfully synthesized with excellent ambient stability, high carrier mobility, and moderate band gap (Science 369, 670, 2020). In this work, the intrinsic lattice…
SnS and SnSe are isoelectronic materials with a common phase diagram. Recently, SnSe was found to be the most efficient intrinsic thermoelectric material in its high-temperature Cmcm phase above 800 K. Making use of first-principles…
We investigate the harmonic and anharmonic contributions to the phonon spectrum of lead telluride, and perform a complete characterization of how the anharmonic effects dominate the phonons in PbTe as temperature increases. This effect is…
The investigation of thermal transport properties of novel two dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power generation. In this…
We study the thermal conduction behaviors of one-dimensional lattice models with asymmetry harmonic interparticle interactions in this paper. Normal thermal conductivity independent of the system size is observed when the lattice chains are…
The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…
Combined with first-principles calculations and semiclassical Boltzmann transport theory, Janus {\alpha}-STe2 and {\alpha}-SeTe2 monolayers are investigated systematically. Janus {\alpha}-STe2 and {\alpha}-SeTe2 monolayers are indirect…
Alkali metal-based compounds have garnered significant attention due to their exceptionally low lattice thermal conductivity, which is crucial for applications in thermoelectric energy conversion and thermal barrier coatings. However, the…