相关论文: Understanding the electronic and phonon transport …

Low band gap thermoelectric materials suffer from bipolar effects at high temperatures, with increased electronic thermal conductivity and reduced Seebeck coefficient, leading to reduced power factor and low ZT figure of merit. In this work…

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…

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…

The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a…

To understand the effect of isoelectronic substitution on thermoelectric properties of TiCoSb based half - Heusler (HH) alloys, we have systematically studied the transport properties with substitution of Zr at Ti and Bi at Sb sites. The…

We theoretically investigate the thermoelectric properties of semiconducting (gapped) materials by varying the degrees of polynomials in their energy dispersion relations, in which either the valence or conduction energy dispersion depends…

Heusler compounds with six valence electrons per atom have attracted interest as thermoelectric materials owing to their semimetallic and semiconducting properties. Here, we theoretically and experimentally investigate electronic transport…

Heavily doped semiconductors are by far the most studied class of materials for thermoelectric applications in the past several decades. They have Seebeck coefficient values which are 2-3 orders of magnitude higher than metals, making them…

Double cation chalcohalide have recently been emerged as the interesting candidates for sustainable energy conversion applications, owing to their intrinsic chemical tunability, suitable band gap, and low thermal conductivity. With this…

The electronic, phonon and thermoelectric transport properties of (PbTe)2 layer are systematically investigated by using first-principles pseudopotential method and Boltzmann transport equation. Our calculations demonstrate that there is a…

We present thermoelectric properties of Be$_2$C monolayer based on density functional theory and semi-classical Boltzmann transport theory. Electronic structure calculations predict this material as a semiconductor with a direct bandgap of…

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…

In this study, we investigate a novel hybrid borocarbonitrides (bpn-BCN) 2D material inspired by recent advances in carbon biphenylene synthesis, using first-principles calculations and semi-classical Boltzmann transport theory. Our…

Metals have high electronic conductivities, but very low Seebeck coefficients, which traditionally make them unsuitable for thermoelectric materials. Recent studies, however, showed that metals can deliver ultra-high thermoelectric power…

We theoretically unveil the unconventional possibility to achieve extremely high thermoelectric power factors in lightly doped narrow gap semiconductors with asymmetric conduction/valence bands operated in the bipolar transport regime.…

First-principles calculations are employed to investigate the phonon transport of BiCuOSe. Our calculations reproduce the lattice thermal conductivity of BiCuOSe. The calculated gruneisen parameter is 2.4~2.6 at room temperature, a fairly…

We used density functional and many-body perturbation theory to calculate the quasiparticle band structures and electronic transport parameters of p-type SnSe both for the low-temperature Pnma and high-temperature Cmcm phases. The Pnma…

The principal paradigm for determining the thermoelectric properties of materials is based on the Boltzmann transport equations (BTEs) or Landauer equivalent. These equations depend on the electron and phonon density of states (e-DOS and…

Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…

By combining the electronic structures obtained from first principles calculations with Boltzmann transport theory we have investigated the electronic, magnetic and transport properties of Co$_{2}$MnGe Heusler compound. The density of…