相关论文: CuAlTe$_2$: A promising bulk thermoelectric materi…
The availability of ab initio electronic calculations and the concomitant techniques for deriving the corresponding lattice dynamics have been profusely used for calculating thermodynamic and vibrational properties of semiconductors, as…
With the growing demand for sustainable and decentralized energy solutions, thermoelectric energy harvesting has emerged as a promising technology for directly converting waste heat into electricity through solid state, environmentally…
Either in bulk form, or when exfoliated into atomically thin crystals, layered transition metal dichalcogenides are continuously leading to the discovery of new phenomena. The latest example is provided by 1T'-WTe$_2$, a semimetal recently…
By means of high-pressure resistivity measurements on single crystals, we investigate the charge transport properties of Cu$_x$PdTe$_2$, notable for the combination of topological type-II Dirac semimetallic properties with superconductivity…
In the present study, the structural, electronic, optical and thermoelectric properties of two isostructural chalcogenide materials, NaInS2 and NaInSe2 with hexagonal symmetry (R-3m) have been studied using the first principles method. A…
We investigate the structural, mechanical, and thermoelectric properties of lead-free double halide perovskites Cs2TeX6 (X = Cl, Br, I) using first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 band gap is…
The transport and thermal properties of HgTe colloidal quantum dot films with cut-off wavelengths in the mid-IR are investigated. The cut-off wavelength of this material can be tuned over the 3-5 \mu m range, which makes it a promising…
The structural stability, electronic structure, and thermal transport properties of one to six quintuple layers (QLs) of Bi2Se3 are investigated by van der Waals density functional theory and semi-classical Boltzmann theory. The bandgap…
Efficient thermoelectric materials should present large Seebeck coefficient, high electrical conductivity and low thermal conductivity. An enhanced Seebeck coefficient can be obtained from materials where the Fermi level can be aligned with…
Ambipolar charge carrier transport in Copper phthalocyanine (CuPc) is studied experimentally in field-effect transistors and metal-insulator-semiconductor diodes at various temperatures. The electronic structure and the transport properties…
Post-transition metal chalcogenides (PTMCs) such as GaSe, GaS, InSe, and InS have been proposed as promising thermoelectric materials due to low lattice conductivity, originating from the atomically layered structure, high Seebeck…
The observation of flat energy bands in transition metal dichalcogenide bilayers such as twisted WSe${}_2$ makes those materials interesting prospects for reproducing the behavior observed in graphene-based systems. We use an effective…
Several small-bandgap semiconductors are now known to have protected metallic surface states as a consequence of the topology of the bulk electron wavefunctions. The known "topological insulators" with this behavior include the important…
The experimental studies about monolayer transition metal dichalcogenides in the recent year reveal this kind of compounds have many metastable phases with unique physical properties, not just 1H phases. Here, we focus on the 1T'' phase and…
Thermoelectric materials based on earth-abundant and non-toxic elements are very useful in cost-effective and eco-friendly waste heat management systems. The constituents of SrGaSnH are earth-abundant and non-toxic, thus we have chosen…
Transition metal oxides are promising candidates for thermoelectric applications, because they are stable at high temperature and because strong electronic correlations can generate large Seebeck coefficients, but their thermoelectric power…
The metal-metal bond in metal-rich chalcogenide is known to exhibit various structures and dominate interesting physical properties. Ta2Se can be obtained by both arc-melting and solid-state pellet methods. Ta2Se crystallizes a layered…
Ferroelectricity, band topology, and superconductivity are respectively local, global, and macroscopic properties of quantum materials, and understanding their mutual couplings offers unique opportunities for exploring rich physics and…
We explore a material design strategy to optimize the thermoelectric power factor. The approach is based on screening the band structure changes upon a controlled volume change. The methodology is applied to the binary silicides and…
The alloys with 8/18/24 valence electron count (VEC) are promising candidates for efficient energy conversion and refrigeration applications at low as well as high temperatures. The full potential linearized augmented plane wave method as…