相关论文: Establishing phase diagram for the band engineerin…
Pb$_{0.77}$Sn$_{0.23}$Se is a novel alloy of two promising thermoelectric materials PbSe and SnSe that exhibits a temperature dependent band inversion below 300 K. Recent work has shown that this band inversion also coincides with a trivial…
WTe$_2$ is a multifunctional quantum material exhibiting numerous emergent phases in which tuning of the carrier density plays an important role. Here we demonstrate two non-monotonic changes in the electronic structure of WTe$_2$ upon…
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…
The systematic diagnosis of band topology enabled by the method of "symmetry indicators" underlies the recent advances in the search for new materials realizing topological crystalline insulators. Such an efficient method has been missing…
The phase diagram of cuprate high-temperature superconductors is investigated on the basis of the three-band d-p model. We use the optimization variational Monte Carlo method, where improved many-body wave functions have been proposed to…
In studying compensated semimetals, the two-band model has proven extremely useful in capturing electrical conductivity under magnetic field, as a function of density and mobility of electron-like and hole-like carriers. However, it rarely…
It is desirable to realize topological phases in artificial structures by engineering electronic band structures. In this paper, we investigate $(PbTe)_m(SnTe)_{2n-m}$ superlattices along [001] direction and find a robust weak topological…
We report on the epitaxial fabrication and electronic properties of a topological phase in strained \alpha-Sn on InSb. The topological surface state forms in the presence of an unusual band order not based on direct spin-orbit coupling, as…
A highly phosphrous delta-doped Si device is modeled with a quantum well with periodic boundary conditions and the semi-empirical spds* tight-binding band model. Its temperature-dependent electronic properties are studied. To account for…
N-type Bi100-xSbx alloys have the highest thermoelectric figure of merit (zT) of all materials below 200K; here we investigate how filling multiple valence band pockets at T and H-points of the Brillouin zone produces high zT in p-type…
Research on conjugated polymers for thermoelectric applications has made tremendous progress in recent years, which is accompanied by surging interest in molecular doping as a means to achieve the high electrical conductivities that are…
Topological phases play a crucial role in the fundamental physics of light-matter interaction and emerging applications of quantum technologies. However, the topological band theory of waveguide QED systems is known to break down, because…
Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and \emph{p}-type doping properties of (Zn, Mg, Be)O related random ternary and…
We study the origin of the large thermopower in quasi-two-dimensional a $\tau$-type organic conductor, $\tau-(EDO-S,S-DMEDT-TTF)_2(AuBr_2)_{1+y}$ ($y \le 0.875$), from the view point of a "pudding mold"-type band structure. We calculate the…
In doped semiconductors and metals, the thermopower decreases with increasing carrier concentration, in agreement with the Pisarenko relation. Here, we demonstrate a new strain engineering approach to increase the thermopower of [001] Si/Ge…
PdTe is a superconductor with Tc ~4.25 K. Recently, evidence for bulk-nodal and surface-nodeless gap features has been reported in PdTe [Yang et al., Phys. Rev. Lett. 130, 046402 (2023)]. Here, we investigate the physical properties of PdTe…
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 an effective strategy to improve the thermoelectric performance of complex bandstructure thermoelectric materials. Half-Heuslers are good candidates for band convergence studies because they have multiple bands near the…
Since hydrogen fuel involves the highest energy density among all fuels, production of this gas through the solar water splitting approach has been suggested as a green remedy for greenhouse environmental issues due to extensive consumption…
A material which is an insulator entirely because of interaction effects is called a correlated insulator. Examples are trans-polyacetylene and the cuprate high temperature superconductors. Whereas doping of a band insulator results in a…