Related papers: Predicting Coupled Electron and Phonon Transport U…

The Landauer approach to diffusive transport is mathematically related to the solution of the Boltzmann transport equation, and expressions for the thermoelectric parameters in both formalisms are presented. Quantum mechanical and…

We report new insights into the electronic, structural, and transport (heat and charge) properties of the phase-change memory material Ge2Sb2Te5. Using realistic structural models of Konstantinou et. al. [Nat. Commun. 10, 3065 (2019)], we…

Thermoelectric effects, measured by the Seebeck coefficients, refer to the phenomena in which a temperature difference or gradient imposed across a thermoelectric material induces an electrical potential difference or gradient, and vice…

We introduce a methodology for density-based topology optimization of non-Fourier thermal transport in nanostructures, based upon adjoint-based sensitivity analysis of the phonon Boltzmann transport equation (BTE) and a novel material…

The phonon Boltzmann transport equation (BTE) has been widely utilized to study thermal transport in solids. While for a number of materials the exact solution to the BTE has been obtained for a uniform heat flow, problems arising in…

In this paper analysis is performed on a computational method for thermal radiative transfer (TRT) problems based on the multilevel quasidiffusion (variable Eddington factor) method with the method of long characteristics (ray tracing) for…

An efficient implicit kinetic scheme is developed to solve the stationary phonon Boltzmann transport equation (BTE) based on the non-gray model including the phonon dispersion and polarization. Due to the wide range of the dispersed phonon…

In this study, we systematically investigate the thermal and electronic transport properties of two-dimensional PbSe/PbTe monolayer heterostructure by combining first-principles calculations, Boltzmann transport theory, and machine learning…

We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal…

Although the Boltzmann transport equation (BTE) has been exploited to investigate non-diffusive phonon transport for decades, due to the challenges of solving this integro-differential equation, most standard techniques for thermal…

Steepest-entropy-ascent quantum thermodynamics (SEAQT) is an intriguing approach that describes equilibrium and dynamic processes in a self-consistent way. The applicability is limited to mainly gas phases because of a complex…

We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate…

Understanding the electronic and phononic transport properties of junctions consisting of a scattering region such as a nanoscale matters or molecules connected to two or more electrodes is the central basis for future nano and molecular…

The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on Density Functional Theory calculations combined with the…

The Debye temperature, T${_\theta}$=(h/2${\pi}$)/k${_B}$$\omega$$_\theta$, where the Debye frequency $\omega$$_\theta$ is integrated characteristic frequency of full phonon spectrum, $\alpha$$^2$($\omega$)F($\omega$). In the BCS theory,…

We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu$_{12}$Sb$_4$S$_{13}$, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered…

This work, presents a study of lifetime of carriers due to intrinsic scattering mechanisms $viz.$ electron-electron (EEI), electron-phonon (EPI) and phonon-phonon interactions (PPI) in a promising half-Heusler thermoelectric FeVSb. Using…

Ultrafast thermal transport in low-dimensional materials challenges traditional diffusive models due to reduced scattering, strong electron-phonon coupling, and pronounced non-equilibrium effects. To address these complexities, we extend…

Thermoelectric transport coefficients are determined for semiconductor quantum wires with weak thickness fluctuations. Such systems exhibit anomalies in conductance near 1/4 and 3/4 of 2e^2/h on the rising edge to the first conductance…

The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and…