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Ultrathin layers of semiconducting molybdenum disulfide (MoS2) offer significant prospects in future electronic and optoelectronic applications. Although an increasing number of experiments bring light into the electronic transport…
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…
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 study the thermoelectric properties of three-dimensional topological Anderson insulators with line dislocations. We show that at high densities of dislocations the thermoelectric figure of merit ZT can be dominated by one-dimensional…
Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy and are highly desirable for the development of portable, solid state, passively-powered electronic systems. The conversion efficiencies of such…
Thermoelectric materials enables the harvest of waste heat and directly conversion into electricity. In search of high efficient thermoelectric materials, low thermal conductivity of a material is essential and critical. Here, we have…
Three-dimensional layered Mg$_3$Bi$_2$ has emerged as thermoelectric material due to its high cooling performance at ambient temperature, which benefits from its low lattice thermal conductivity and semimetal character. However, the…
Thermoelectric effects enable the direct conversion between thermal and electrical energy and provide an alternative route for power generation and refrigeration. The clathrate Ba8Ga16Ge30 has the highest figure of merit (ZT ~ 1) among…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
We report a giant thermoelectric figure of merit $ZT$ (up to 6 at 1100 K) in $n$-doped lanthanum oxysulphate LaSO. Thermoelectric coefficients are computed from ab initio bands within Bloch-Boltzmann theory in an energy-, chemical…
Here, we have investigated the thermoelectric properties of FeMnScGa alloy by combined use of full potential linearized augmented plane-wave (FP-LAPW) method and Boltzmann transport theory implemented in Wien2K and BoltzTraP code,…
The physical properties of polycrystalline Ce3-xTe4 were investigated by measurements of the thermoelectric properties, Hall coefficient, heat capacity, and magnetization. The fully-filled, metallic x=0 compound displays a soft…
We investigate the thermoelectric properties of ${\beta}$-FeSi$_{\text2}$ using first principles electronic structure and Boltzmann transport calculations. We report a high thermopower for both \textit{p}- and \textit{n}-type…
The switching of the magnetization configurations of giant magnetoresistance multilayer stacks not only changes the electric and thermal conductivities, but also the thermopower. We study the magnetotransport and the magneto-thermoelectric…
Improving energy efficiency by recovering waste heat and providing thermal protection is of high technological importance. This work investigates the chalcogenide compounds CdGa2Te4 and ZnGa2Te4 using density functional theory and…
We consider the thermoelectric response of chaotic or disordered quantum dots in the limit of phase-coherent transport, statistically described by random matrix theory. We calculate the full distribution of the thermoelectric coefficients…
The experimental studies about monolayer transition metal dichalcogenides in the recent year reveal this kind of compounds have many metastable phases with unique physical properties, not just 1H phases. Here, we focus on the 1T'' phase and…
Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic two dimensional electron…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
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…