Related papers: Optimal band gap for improved thermoelectric perfo…
We performed Boltzmann transport calculation to obtain the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and thermoelectric figure of merit (ZT) for Dirac systems. We found an enhancement of ZT due to the…
We investigate thermoelectric (TE) properties of two-dimensional materials possessing two Dirac bands (a Dirac band) and a nonlinear band within the three-(two-)band model using linearized Boltzmann transport theory and relaxation time…
We investigate optimal band structures in band-converged systems to achieve high zT using numerical calculations based on a virtual spectral conductivity model. We consider a two parabolic band system, in which multiple band parameters can…
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…
Topological materials attract a considerable research interest because of their characteristic band structure giving rise to various new phenomena in quantum physics. Beside this, they are tempting from a functional materials point of view:…
The conventional understanding that a bandstructure that produces a Dirac delta function transport distribution (or transmission in the Landauer framework) maximizes the thermoelectric figure of merit, ZT, is revisited. Thermoelectric (TE)…
Unlike in many other semiconductors, the band gap of PbTe increases considerably with temperature. We compute the thermoelectric transport properties of n-type PbTe from first principles including the temperature variation of the electronic…
We show that a gap parameter can fully describe the merging of Dirac cones in semi-Dirac materials from $K$- and $K^\prime$-points into the common $M$-point in the Brillouin zone. We predict that the gap parameter manifests itself by…
Deviation from perfect conical dispersion in Dirac materials, such as the presence of mass or tilting, enhances control and directionality of electronic transport. To identify these signatures, we analyze the thermal derivative spectra of…
Thermoelectric power generation has been recognized as one of the most important technologies, and high-performance thermoelectric materials have long been pursued. However, because of the large number of candidate materials, this quest is…
We report an investigation of temperature- and doping-dependent thermoelectric behaviors of topological semimetal Cd3As2. The electrical conductivity, thermal conductivity, Seebeck coefficient, and figure of merit (ZT) are calculated by…
High thermoelectric properties are associated with the phonon-glass electron-crystal paradigm. Conventional wisdom suggests that the optimal bandgap of semiconductor to achieve the largest power factor should be between 6 and 10 kbT. To…
Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more…
Two-dimensional (2D) semi-Dirac materials feature a unique anisotropic band structure characterized by quadratic dispersion along one spatial direction and linear dispersion along the other, effectively hybridizing ordinary and Dirac…
To increase the performance of thermoelectric materials, the electronic parameters in the figure of merit must be improved. In this paper, we use full, numerical band structures and solve the Boltzmann equation in the relaxation time…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
In a Dirac semimetal, the conduction and valence bands contact only at discrete (Dirac) points in the Brillouin zone (BZ) and disperse linearly in all directions around these critical points. Including spin, the low energy effective theory…
The thermoelectric effect in a two-dimensional (2D) massless Dirac fermion (DF) system at the quantum limit is discussed to verify the prediction of high-performance thermopower in an organic conductor \alpha-(BEDT-TTF)2I3. Because of…
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…
We performed the first-principles calculation on common thermoelectric semiconductors $\rm Bi_2Te_3$, $\rm Bi_2Se_3$, $\rm SiGe$, and $\rm PbTe$ in bulk three-dimension (3D) and two-dimension (2D). We found that miniaturization of materials…