Related papers: Electronic structure and transport in CsBi$_4$Te$_…
We explore the structural, electronic, mechanical and thermoelectric properties of a new half Heusler compound, HfPtPb which is all metallic heavy element and has been recently been proposed to be stable [Nature Chem 7 (2015) 308]. In the…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
We present first principles study of thermoelectric transport properties of sandwiched heterostructure of Graphene (G)/hexagonal Boron Nitride (BN)/G, based on Boltzmann transport theory for band electrons using the bandstructure calculated…
Using first-principles method and Boltzmann theory, we provide an accurate prediction of the electronic band structure and thermoelectric transport properties of alpha-MgAgSb. Our calculations demonstrate that only when an appropriate…
Boltzmann transport calculations based on band structures generated with density functional theory (DFT) are often used in the discovery and analysis of thermoelectric materials. In standard implementations, such calculations require dense…
The LnSbTe family is well known for hosting a plethora of intriguing characteristics stemming from its crystalline symmetry, magnetic structure, 4f electronic correlations and spin orbit coupling (SOC) phenomena. In this paper, we have…
The electronic and transport properties of the half-Heusler compound LaPtSb are investigated by performing first-principles calculations combined with semi-classical Boltzmann theory and deformation potential theory. Compared with many…
Carbon nanotubes (CNTs) are a promising material for high-performance electronics beyond silicon. But unlike silicon, the nature of the transport band gap in CNTs is not fully understood. The transport gap in CNTs is predicted to be…
Using the density functional theory combined with dynamical mean-field theory, we have performed systematic study of the electronic structure and its band topology properties of Ce$_3$Pt$_3$Bi$_4$ and Ce$_3$Pd$_3$Bi$_4$. At high…
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…
The thermoelectric power S and the thermal conductivity k of stoichiometric and vacancy-doped CaB6 have been measured between 5 and 300 K. The thermopower of both materials is surprisingly large at room temperature. Across the whole covered…
Cu$_3$SbSe$_4$ is a promising thermoelectric material due to high thermopower ($>400\ \mu$V/K) at 300K and higher. Although it has a simple crystal structure derived from zinc blende structure, previous work has shown that the physics of…
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 $\mathrm{Bi_2Te_3}$…
Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor…
We report a transport, thermodynamic, and spectroscopic study of the recently identified topological semiconductor ZrTe$_5$ with a focus on elucidating the connections between its band structure and unusual thermoelectric properties. Using…
We use quantum kinetic theory to calculate the thermoelectric transport properties of the 2D single band Fermi-Hubbard model in the weak coupling limit. For generic filling, we find that the high-temperature limiting behaviors of the…
Critical thermoelectric parameters including Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit ZT of one-dimensional coaxial Bi2Te3/Sb2Te3 nanocomposite were modeled by following the single carrier…
Thermoelectric properties of two-dimensional (2D) Dirac materials are calculated within linearized Boltzmann transport theory and relaxation time approximation. We find that the gapless 2D Dirac material exhibits poorer thermoelectric…