Related papers: Electronic thermal conductivity as derived by dens…
In the present work, thermal transport and energy conversation in two thermoelectrically efficient candidates of Janus SnSSe and SnS$_2$ are investigated within the non-equilibrium Monte Carlo simulation of phonon Boltzmann equation. The…
Due to potential applications in nano- and opto-electronics, two-dimensional (2D) materials have attracted tremendous interest. Their thermal transport properties are closely related to the performance of 2D materials-based devices. Here,…
The electronic and transport properties of (10, 0) single-walled carbon nanotube are studied by performing the first-principles calculations and semi-classical Boltzmann theory. It is found that the (10, 0) tube exhibits considerably large…
We present thermal conductivity measurements on very pure and dense bulk samples, as indicated by residual resistivity values as low as 0.5 mW cm and thermal conductivity values higher than 200 W/mK. In the normal state we found that the…
Recently, $\mathrm{BaSn_2}$ is predicted to be a strong topological insulator by the first-principle calculations. It is well known that topological insulator has a close connection to thermoelectric material, such as $\mathrm{Bi_2Te_3}$…
Low lattice thermal conductivity is essential for high thermoelectric performance of a material. Lattice thermal conductivity is often computed using density functional theory (DFT), typically at a high computational cost. Training machine…
Here, we study the thermoelectric properties of topological semimetal CoSi in the temperature range $300-800$ K by using combined experimental and density functional theory (DFT) based methods. CoSi is synthesized using arc melting…
We compute the thermoelectric and thermal transport in the weakly disordered non-Fermi liquid phase of the Luttinger semimetals at zero doping, where the decay rate associated with the (strong) Coulomb interactions is much larger than the…
Phosphorene, the single layer counterpart of black phosphorus, is a novel two-dimensional semiconductor with high carrier mobility and a large fundamental direct band gap, which has attracted tremendous interest recently. Its potential…
Recent theoretical and experimental research suggests that $\theta$-TaN is a semimetal with high thermal conductivity ($\kappa$), primarily due to the contribution of phonons ($\kappa_\texttt{ph}$). By using first-principles calculations,…
In conventional metals, thermal transport is governed by electrons, with phonon contributions often considered negligible. Here, through rigorous first-principles calculations, we uncover a phonon-dominated thermal transport regime in the…
We propose a first-principles model of minimum lattice thermal conductivity ($\kappa_{\rm L}^{\rm min}$) based on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this model to thousands of inorganic…
Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy and are highly desirable for the development of portable, solid state, passively-powered electronic systems. The conversion efficiencies of such…
We obtain the Kubo formula for the electronic thermal conductivity kappa(T) of a granular metal array at low temperatures for the Ambegaokar-Eckern-Schoen (AES) model and study the kinetic and potential contributions in the diamagnetic…
It is well known that the electronic thermal conductivity of clean compensated semimetals can be greatly enhanced over the electric conductivity by the availability of an ambipolar mechanism of conduction, whereby electrons and holes flow…
Here, we have investigated the thermoelectric properties of FeMnScGa alloy by combined use of full potential linearized augmented plane-wave (FP-LAPW) method and Boltzmann transport theory implemented in Wien2K and BoltzTraP code,…
We report computational uncertainties in Boltzmann Transport Equation (BTE)-based lattice thermal conductivity prediction of 50 diverse semiconductors from the use of different BTE solvers (ShengBTE, Phono3Py, and in-house code) and…
The thermal conductivities ($\kappa$) of bulk and thin-film $\alpha$-Al$_2$O$_3$ are calculated from first principles using both the local density approximation (LDA), and the generalized gradient approximation (GGA) to exchange and…
The Seebeck effect describes the generation of an electric potential in a conducting solid exposed to a temperature gradient. Besides fundamental relevance in solid state physics, it serves as a key quantity to determine the performance of…
Electron-phonon interactions play a key role in many branches of solid-state physics. Here, our focus is on the transport properties of one-dimensional systems, and we apply efficient real-time matrix-product state methods to compute the…