Related papers: $zT$-factor enhancement in SnSe: predictions from …
We report about detailed dimensionless figure of merit ($ZT$) calculated by using Fermi integral method (compared with Bi$_2$Te$_3$, CoSb$_3$, and SrTiO$_3$) for thermoelectric (TE) materials' design and its module application.…
Van der Waals layered chalcogenide-based flexible thermoelectric devices show great potential for applications in wearable electronics. However, materials that are both highly deformable and exhibit superior thermoelectric performance are…
We investigate the thermoelectric properties of a one-dimensional quantum system in the presence of an external driving. We employ Floquet scattering theory to calculate linear-response stationary thermoelectric figures of merit in a…
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…
Sn(1-x)In(x)Te is a possible candidate for topological superconductivity. Previous work has shown that substitution of In for Sn in the topological crystalline insulator SnTe results in superconductivity, with the transition temperature,…
Using first-principles electronic structure calculations, we studied the electronic and thermoelectric properties of SrTiO3 based oxide materials and their nanostructures identifying those nanostructures which possess highly anisotropic…
Thermoelectric (TE) properties of a single nanowire (NW) are investigated in a microlab which allows the determination of the Seebeck coefficient S and the conductivity {\sigma}. A significiant influence of the magnetization of a 70 nm…
We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations…
We report the effect of co-doping of In and Ga at low concentrations on the structural, electronic, and thermoelectric properties of SnTe based compositions $Sn_{1.03-2x}In_{x}Ga_{x}Te$ (x = 0, 0.01, 0.02, 0.04) prepared by the solid-state…
Topological semimetal may have substantial applications in electronics, spintronics and quantum computation. Recently, ZrTe is predicted as a new type of topological semimetal due to coexistence of Weyl fermion and massless triply…
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…
Improvements in the thermoelectric properties of Half-Heusler materials have been achieved by means of a micrometer-scale phase separation that increases the phonon scattering and reduces the lattice thermal conductivity. A detailed study…
This article reports the successful synthesis of single crystalline two-dimensional thin flakes of NbSe$_2$. The XRD pattern of the grown crystal ensured its crystallization in a single phase with a hexagonal structure. The EDAX endorsed…
Thermoelectric (TE) devices have been attracting increasing attention because of their ability to convert heat directly to electricity. To date, improving the TE figure of merit remains the key challenge. The advent of the topological…
We theoretically studied the effect of the perpendicular electric field on the thermoelectric properties of the intrinsic, n-type and p-type bismuth telluride nanowires with the growth direction [110]. The electronic structure and the wave…
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory.…
Rock-salt structured chalcogenides, such as PbTe, PbSe, and SnTe, are the top candidates for mid-temperature thermoelectric applications, and their p-type thermoelectric efficiencies can be enhanced via aligning the valence bands. Here, we…
The doping and temperature dependent thermopower of SnTe is calculated from the first principles band structure using Boltzmann transport theory. We find that the $p$-type thermopower is inferior to PbTe consistent with experimental…
The correlation between electronic and crystal structures of 1T-TiSe2 in the charge density wave (CDW) state is studied by x-ray diffraction. Three families of reflections are used to probe atomic displacements and the orbital asymmetry in…
In search of a reliable methodology for the prediction of light absorption and emission of Ce$^{3+}$-doped luminescent materials, 13 representative materials are studied with first-principles and semiempirical approaches. In the…