Related papers: High $n$-type thermoelectric power factor and effi…

The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…

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 intrinsic coupling among electrical conductivity ($\sigma$), Seebeck coefficient ($S$), and lattice thermal conductivity ($\kappa_{\mathrm{L}}$) imposes a fundamental limit on the dimensionless figure of merit $ZT$ in thermoelectric…

Thermoelectric (TE) materials are useful for applications such as waste heat harvesting or efficient and targeted cooling. While various strategies towards superior thermoelectrics through a reduction of the lattice thermal conductivity…

The electronic and transport properties of CuInTe2 chalcopyrite are investigated using density functional calculations combined with Boltzmann theory. The band gap predicted from hybrid functional is 0.92 eV, which agrees well with…

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…

The electronic and thermoelectric (TE) transport properties of 13 n-type and p-type half-Heusler alloys are computationally examined using Boltzmann transport. The electronic scattering times resulting from all relevant phonon interactions…

For high efficiency thermoelectric power conversion not only improvement of materials properties but also prediction and synthesis of new thermoelectric materials is needed. Here we have carried out a systematic investigation on…

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 propose a simple theoretical model referred to as the {\it two-band model} to realize both a large Seebeck coefficient and high electrical conductivity, resulting in a high thermoelectric (TE) power factor ($PF$). Using the…

Heusler compounds have emerged as important thermoelectric materials due to their combination of promising electronic transport properties, mechanical robustness and chemical stability -- key aspects for practical device integration. While…

In this work, we try to understand the experimental thermoelectric (TE) properties of a ZrNiSn sample with DFT and semiclassical transport calculations using SCAN functional. SCAN and mBJ provide the same band gap $E_{g}$ of $\sim$0.54 eV.…

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…

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…

Thermoelectric materials can generate electricity directly utilizing heat and thus, they are considered to be eco-friendly energy resources. The thermoelectric efficiency at low temperatures is impractically small, except only a few bulk…

Bipolar carrier transport is often a limiting factor in the thermoelectric efficiency of narrow bandgap materials at high temperatures due to the reduction in the Seebeck coefficient and the introduction of an additional term to the thermal…

Reliable evaluation of the lattice thermal conductivity is of importance for optimizing the figure-of-merit of thermoelectric materials. Traditionally, when deriving the phonon mediated thermal conductivity $\kappa_{ph} = \kappa -…

Efficient thermoelectric materials require a rare and contraindicated combination of materials properties: large electrical conductivity, large Seebeck coefficient, and low thermal conductivity. One strategy to achieve the first two…

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…

Recently, $\mathrm{BaSn_2}$ is predicted to be a strong topological insulator by the first-principle calculations. It is well known that topological insulator has a close connection to thermoelectric material, such as $\mathrm{Bi_2Te_3}$…