相关论文: Potential thermoelectric material $\mathrm{Cs_2[Pd…
We present thermoelectric properties of Be$_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, phonon and thermoelectric transport properties of (PbTe)2 layer are systematically investigated by using first-principles pseudopotential method and Boltzmann transport equation. Our calculations demonstrate that there is a…
The electronic structure and thermoelectric properties of are studied by the first principles and the semiclassical BoltzTrap theory.
Two-dimensional (2D) materials may have potential applications in thermoelectric devices. In this work, we systematically investigate the thermoelectric properties of orthorhombic group IV-VI monolayers $\mathrm{AB}$ (A=Ge and Sn; B=S and…
Materials design based on first-principles electronic calculations has proven a fruitful strategy to identify new thermoelectric materials with a favorable figure of merit. Recent electronic structure calculations predict that in…
Temperature dependent electrical resistivity, crystal structure and heat capacity measurements reveal a resistivity drop and metal to semiconductor transition corresponding to first order structural phase transition near 400 K in Ca3Co4O9.…
We use first-principles electronic structure methods to calculate the electronic thermoelectric properties (i.e. due to electronic transport only) of single-crystalline bulk $n$-type silicon-germanium alloys vs Ge composition, temperature,…
We study the thermoelectric effect of two-dimensional metals on a square lattice within semiclassical Boltzmann transport theory with particular focus on electron-electron scattering. We compute the electrical conductivity and the Seebeck…
The bottleneck in modern thermoelectric power generation and cooling is the low energy conversion efficiency of thermoelectric materials. The detrimental effects of lattice phonons on performance can be mitigated, but achieving a high…
Low band gap thermoelectric materials suffer from bipolar effects at high temperatures, with increased electronic thermal conductivity and reduced Seebeck coefficient, leading to reduced power factor and low ZT figure of merit. In this work…
The quest for thermoelectric materials with high figures of merit is an ongoing and significant area of research. In this study, we investigate the thermoelectric properties of the CoTiSi half-Heusler alloy using density functional theory…
Pressure dependence of electronic structures and thermoelectric properties of $\mathrm{Mg_2Sn}$ are investigated by using a modified Becke and Johnson (mBJ) exchange potential, including spin-orbit coupling (SOC). The corresponding value of…
We show that a molecular junction can give large values of the thermoelectric figure of merit $ZT$, and so could be used as a solid state energy conversion device that operates close to the Carnot efficiency. The mechanism is similar to the…
We report a combined theoretical and experimental search for thermoelectric materials based on semiconducting zinc antimony. Influence of three new doping elements (sodium, potassium and boron) on the electronic properties is investigated…
The thermoelectric performance of a topological energy converter is analyzed. The H-shaped device is based on a combination of transverse topological effects involving the spin: the inverse spin Hall effect and the spin Nernst effect. The…
The lattice thermal conductivity of the candidate thermoelectric material Mg$_3$Sb$_2$ is studied from first principles, with the inclusion of anharmonic, isotope, and boundary scattering processes, and via an accurate solution of the…
Thermal transmission in a molecular transistor with fully spin-polarized electrodes subjected to a temperature gradient is considered. The problem has been solved by using density matrix method in perturbation approach over small tunneling…
We discuss the thermoelectric and optical properties of layered K$_{x}$RhO$_{2}$ (\emph{x} = 1/2 and 7/8) in terms of the electronic structure determined by first principles calculations as well as Boltzmann transport theory. Our optimized…
The electronic and transport properties of (10, 0) single-walled carbon nanotube are studied by performing the first-principles calculations and semi-classical Boltzmann theory. It is found that the (10, 0) tube exhibits considerably large…
Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…