Related papers: The physical and mechanical properties of hafnium …
Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzmann transport theory, we give an accurate prediction of the…
We have simulated the ultra-high-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our predictions of heat and charge conductivity, which extend to…
In this work, we have studied the electronic structure of a promising thermoelectric half-Heusler FeVSb using FP-LAPW method and SCAN meta-GGA including spin-orbit coupling. Using the obtained electronic structure and transport calculations…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
Recent measurements of an unusual high thermal conductivity of around 1000 W m-1 K-1 at room temperature in cubic boron arsenide (BAs) confirm predictions from theory and suggest potential applications of this semiconductor compound for…
Transient cooling phenomenon in two-dimensional materials is studied based on the phonon Boltzmann transport equation (BTE). Using a heating laser pulse to heat the two-dimensional disk geometry under the environment temperature, after the…
The thermal transport properties of porous silicon and nano-hybrid "porous silicon/water" systems are presented here. The thermal conductivity was evaluated with equilibrium molecular dynamics technique for porous systems made of spherical…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
Ferroelectric oxides interfaced with transition metal dichalcogenides (TMDCs) offer a promising route toward ferroelectric-based devices due to lack of dangling bonds on the TMDC surface leading to a high-quality and abrupt…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
The electronic structures and thermoelectric properties of $\mathrm{Cs_2[PdCl_4]I_2}$ are investigated by the first-principles calculations and semiclassical Boltzmann transport theory. Both electron and phonon transport are considered to…
The thermal transport across inorganic/organic interfaces attracts interest for both academic and industry due to its widely applications in flexible electronics etc. Here, the interfacial thermal conductance of inorganic/organic interfaces…
In this work, we investigate the thermal and electrical properties of oxygen-functionalized M2CO2 (M = Ti, Zr, Hf) MXenes using first-principles calculations. Hf2CO2 is found to exhibit a thermal conductivity better than MoS2 and…
This study investigates the mechanism of enhancing interfacial thermal transport performance in Silicon/Diamond (Si/Diamond) heterostructures using the phonon bridge. A heat transfer model for three-layer heterostructures is developed by…
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…
Flexoelectricity, inherent in all materials, offers a promising alternative to piezoelectricity for nanoscale actuation and sensing. However, its widespread application faces significant challenges: differentiating flexoelectric effects…
We report in situ characterized TiO2 thin-films deposited on optical fiber, having thicknesses in the 20-100nm range, and having enhanced conductivity values of 700S/cm upon interacting with hydrogen. This conductivity was achieved in pure…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
Thermal transport in high-electron-mobility-transistor (HEMT) structures grown on 4H-SiC substrates by metalorganic-vapour-phase epitaxy (MOCVD) is systematically investigated. The thermal conductivity of the GaN channel and AlN buffer…
Presently, cerium-doped LaMnO$_3$ is vividly discussed as an electron-doped counterpart prototype to the well-established hole-doped mixed-valence manganites. Here, La$_{0.7}$Ce$_{0.3}$MnO$_3$ thin films of different thicknesses, degrees of…