相关论文: Optimal Band Structure for Thermoelectrics with Re…
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…
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)…
Observation is made that a linear dispersion in any dimension under acoustic-phonon-deformation-potential scattering theoretically prescribes a constant charge transport distribution, required for the boxcar profile known to maximize the…
Complex electronic band structures, with multiple valleys or bands at the same or similar energies can be beneficial for thermoelectric performance, but the advantages can be offset by inter-valley and inter-band scattering. In this paper,…
Band alignment (or band convergence) is a strategy suggested to provide improvements in the thermoelectric power factor (PF) of materials with complex bandstructures. The addition of more bands at the energy region that contributes to…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
Motivated by recent theoretical and experimental studies on the role of flatbands in the thermoelectric properties of Ni$_3$In$_{1-x}$Sn$_x$ compounds, we investigate electron transport in two minimal one-dimensional flatband models, the…
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…
Recent first-principles electron-phonon scattering calculations of heavily-doped semiconductors suggest that a simple DOS scattering model, wherein the electronic scattering rates are assumed to be proportional to the density-of-states,…
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…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
Band convergence is considered a clear benefit to thermoelectric performance because it increases the charge carrier concentration for a given Fermi level, which typically enhances charge conductivity while preserving the Seebeck…
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…
Half-Heuslers, an emerging thermoelectric material group, has complex bandstructures with multiple bands that can be aligned through band engineering approaches, giving us an opportunity to improve their power factor. In this work, going…
Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…
Realistic thermoelectric modeling and simulation tools are needed to explain the experiments and for device design. In this paper, we present a simple computational technique to make use of rigorous band structure calculations in…
The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a…
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…
Thermoelectrics are promising to address energy issues but their exploitation is still hampered by low efficiencies. So far, much improvement has been achieved by reducing the thermal conductivity but less by maximizing the power factor.…
We study the relationship between the shape of the electronic band structure and the thermoelectric properties. In order to study the band shape dependence of the thermoelectric properties generally, we first adopt models with band…