Related papers: High thermoelectric performance of two-dimensional…
We study the thermoelectric properties of bulk $MoSe_2$ within relaxation time approximation including electron-phonon and ionized impurity interactions using first-principles calculations at room temperatures. The anisotropy of this…
The thermal power ($PF=S^2G_e$) depends on the Seebeck coefficient ($S$) and electron conductance ($G_e$). The enhancement of $G_e$ will unavoidably suppress $S$ because they are closely related. As a consequence, the optimization of $PF$…
We present results of electronic band structure, Fermi surface and electron transport properties calculations in orthorhombic $n$- and $p$-type SnSe, applying Korringa-Kohn-Rostoker method and Boltzmann transport approach. The analysis…
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.…
We report a comprehensive investigation of the thermoelectric properties of SbXY (X = Se, Te; Y = Br, I) Janus layers (JL) using spin-polarized first-principles calculations. Ab initio molecular dynamics confirm that the 1T phase ($Pm31$)…
Unlike in conventional semiconductors, both the chemical potential and the band gap in bilayer graphene (BLG) can be tuned via application of external electric field. Among numerous device implications, this property also designates BLG as…
The effect of K and K-Na substitution for Pb atoms in the rock salt lattice of PbTe was investigated to test a hypothesis for development of resonant states in the valence band that may enhance the thermoelectric power. We combined high…
Samples of heavy fermion compound CeCu6 were prepared by hot-press technique. Temperature-dependent (5-300 K) thermoelectric transport properties of the samples were measured. The dimensionless figure-of-merit (ZT) was optimized by varying…
The thermoelectric properties of two typical SiGe nanotubes are investigated using a combination of density functional theory, Boltzmann transport theory, and molecular dynamics simulations. Unlike carbon nanotubes, these SiGe nanotubes…
The phonon thermal conductivity of a multilayer is calculated for transport perpendicular to the layers. There is a cross over between particle transport for thick layers to wave transport for thin layers. The calculations shows that the…
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…
Phosphorene has attracted tremendous interest recently due to its intriguing electronic properties. However, the thermal transport properties of phosphorene, especially for its allotropes, are still not well-understood. In this work, we…
Thermoelectric power (TEP) is measured in bilayer graphene for various temperatures and charge-carrier densities. At low temperatures, measured TEP well follows the semiclassical Mott formula with a hyperbolic dispersion relation. TEP for a…
Van der Waals superlattices are important for tailoring the electronic structures and properties of layered materials. Here we report the superconducting properties and electronic structure of a natural van der Waals superlattice…
The major obstacle in the design of materials with low lattice thermal conductivity is the difficulty in efficiently scattering phonons across the entire frequency spectrum. Using first principles calculations, we show that driving PbTe…
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 $\kappa_{ph} = \kappa -…
Electronic and transport properties of CuGaTe$_2$, a hole-doped ternary copper based chalcopyrite type semiconductor, are studied using calculations within the Density Functional Theory and solving the Boltzmann transport equation within…
The highly conductive layered metallic oxide \pdcoo{} is a near-perfect analogue to an alkali metal in two dimensions. It is distinguished from other two-dimensional electron systems where the Fermi surface does not reach the Brillouin zone…
Emergent phenomena arising from nontrivial band structures based on topology and symmetry have been attracting keen interest in contemporary condensed-matter physics. Materials such as SnTe and PbTe are one such example, which demonstrate a…
As the energy problem becomes more prominent, researches on thermoelectric (TE) materials have deepened over the past few decades. Low thermal conductivity enables thermoelectric materials better thermal conversion performance. In this…