相关论文: Phonon-limited electrical transport properties of …
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…
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…
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,…
We present a simple and efficient approximation to the electron-phonon scattering rate suitable for high-throughput screening of candidate materials for thermoelectric devices, based on electronic transport. The method is applied to…
The electronic and phonon transport properties of quaternary tetradymite BiSbSeTe2 are investigated using first-principles approach and Boltzmann transport theory. Unlike the binary counterpart Bi2Te3, we obtain a pair of Rashba splitting…
The role of electron-phonon scattering in thermoelectric transport has been paid much attention, especially in multivalley systems. By investigating a two-valley model with electron-phonon coupling, we find three electron transport regimes…
We present an \emph{ab-initio} study that identifies the main electron-phonon scattering channels in $n$-type PbTe. We develop an electronic transport model based on the Boltzmann transport equation within the transport relaxation time…
The Seebeck coefficient and electrical conductivity are two critical quantities to optimize simultaneously in designing thermoelectric materials, and they are determined by the dynamics of carrier scattering. We uncover a new regime where…
We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional perturbation theory and used to derive the thermo-electric…
We present a systematic first-principles study of phonon-limited transport in the TaAs family of Weyl semimetals using the ab initio Boltzmann transport equation. The calculated electrical conductivities show excellent agreement with…
Mesoscopic transport measurements are underexplored as probes of quasiparticles and their properties in correlated metals. The mixed valence compound YbAl$_3$ exhibits a single-ion Kondo temperature of 670 K, while thermodynamic and…
We present a combined treatment of the non-equilibrium dynamics and transport of electrons and phonons by carrying out \textit{ab initio} calculations of the fully coupled electron and phonon Boltzmann transport equations. We find that the…
Recent studies demonstrate that novel 2D triphosphides semiconductors possess high carrier mobility and promising thermoelectric performance, while the carrier transport behaviors in 2D semimetal triphosphides have never been elucidated…
A semiempirical theory for the excitation and subsequent relaxation of nonthermal electrons is described. The theory, which is applicable to ultrafast-laser excited metals, is based on the Boltzmann transport equation for the carrier…
Low-dimensional layered materials have attracted tremendous attentions due to their wide range of physical and chemical properties and potential applications in electronic devices. Using first-principles method taking into account the…
Intervalley collisions, which scatter electrons from one valley or band to another, can be detrimental to thermoelectric performance in materials with multiple valleys/bands. In this study, density functional theory is used to investigate…
Phonon properties of $\mathrm{Mo_3Sb_{7-x}Te_x}$ ($x=0,1.5, 1.7$), a potential high-temperature thermoelectric material, have been studied with inelastic neutron and x-ray scattering, and with first-principles simulations. The substitution…
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
We study the thermoelectric properties of bulk $MoSe_2$ within relaxation time approximation including electron-phonon and ionized impurity interactions using first-principles calculations at room temperatures. The anisotropy of this…
The shandite family of solids, with hexagonal structure and composition A3M2X2 (A = Ni,Co,Rh,Pd; M = Pb,In,Sn,Tl; X = S,Se), has attracted recent research attention due to promising applications as thermoelectric materials. Herein we…