Related papers: Heat and charge transport in bulk semiconductors w…
During the fabrication of heterogeneous structures inside chips, impurities and defects are inevitably introduced. However, the mechanism by which defects affect interfacial heat transport remains unclear. In this work, a microscale thermal…
While using first-principles-based Boltzmann transport equation approach to predict the thermal conductivity of crystalline semiconductor materials has been a routine, the validity of the approach is seldom tested for high-temperature…
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…
SiC is a robust semiconductor material considered ideal for high-power application due to its material stability and large bulk thermal conductivity defined by the very fast phonons. In this paper, however, we show that both…
Wide-bandgap (WBG) semiconductors have promising applications in power electronics due to their high voltages, radio frequencies, and tolerant temperatures. Among all the WBG semiconductors, SiC has attracted attention because of its high…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
In this work, both thermal and electrical transport properties of diamond$-$cubic Si (Si$-$I) and metastable R8 phase of Si (Si$-$XII) are comparatively studied by using first$-$principles calculations combined with Boltzmann transport…
These compounds have long been known as promising thermoelectric materials. Recently it was revealed, that they also have unconventional electronic topology. This renewed interest to the investigation of their transport properties. In order…
High entropy carbides ceramics with randomly-distributed multiple principal cations have shown high temperature stability, low thermal conductivity, and possible radiation tolerance. While chemical disorder has been shown to suppress…
Ternary intermetallic half-Heusler (HH) compounds (XYZ) with 18 valence electron count viz. ZrCoSb, ZrNiSn, and ZrPdSn, have revealed promising thermoelectric properties. Exemplarily, it has been experimentally observed that a slight change…
A new approach utilising the concept of ionic charge theory has been used to explain the inherent properties such as lattice thermal conductivity and bulk modulus of 3,5 and 2,6 semiconductors. The lattice thermal conductivity of these…
Ab-initio calculations of charge transport properties in materials without adjustable parameters have provided microscopic insights into electron-phonon interactions which govern charge transport properties. Other transport properties such…
Topological semimetal may have substantial applications in electronics, spintronics and quantum computation. Recently, ZrTe is predicted as a new type of topological semimetal due to coexistence of Weyl fermion and massless triply…
Semiconductor superlattices have been extensively investigated for thermoelectric applications, to explore the effects of compositions, interface structures, and lattice strain environments on the reduction of thermal conductivity, and…
Understanding phonon transport across heterojunctions is important to achieve a wide range of thermal transport properties. Using the McKelvey-Shockley flux method with first-principles modeling, we theoretically investigate the phonon…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
Silicon carbide nanoparticles with diameters around 8 nm and with narrow size distribution have been finely mixed with doped silicon nanopowders and sintered into bulk samples to investigate the influence of nanoinclusions on electrical and…
We present a comprehensive first-principles investigation of optical, transport, and thermoelectric properties of pure and doped hexagonal Si$_x$Ge$_{1-x}$ alloys based on density-functional theory calculations, the Boltzmann transport…
While the effect of intrinsic defects on the electronic properties of half-Heusler compounds has been extensively discussed in literature, their effect on the lattice vibrations has received much less attention, due to the prohibitive…
We use first-principles electronic structure methods to calculate the electronic thermoelectric properties (i.e. due to electronic transport only) of single-crystalline bulk $n$-type silicon-germanium alloys vs Ge composition, temperature,…