相关论文: CuAlTe$_2$: A promising bulk thermoelectric materi…
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…
Bismuth telluride-based materials is the only commercially viable room-temperature thermoelectric material, despite its limited tellurium and poor mechanical properties. The search for materials with a high figure of merit (zT > 1.00) near…
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…
The electronic and thermoelectric properties of one to four monolayers of MoS$_{2}$, MoSe$_{2}$, WS$_{2}$, and WSe$_{2}$ are calculated. For few layer thicknesses,the near degeneracies of the conduction band $K$ and $\Sigma$ valleys and the…
We have investigated the electrical resistivity, Seebeck coefficient and thermal conductivity of PdTe2 and 4% Cu intercalated PdTe2 compounds. Electrical resistivity for the compounds shows Bloch-Gruneisen type linear temperature (T)…
The search for semiconductors with high thermoelectric figure of merit has been greatly aided by theoretical modeling of electron and phonon transport, both in bulk materials and in nanocomposites. Recent experiments have studied…
We report calculations of the electronic structure, vibrational properties and transport for the p-type semiconductors, SrAg$Ch$F ($Ch$=S, Se and Te). We find soft phonons with low frequency optical branches intersecting the acoustic modes…
Thermoelectric materials create an electric potential when subject to a temperature gradient and vice versa hence they can be used to harvest waste heat into electricity and in thermal management applications. However, finding highly…
Searching for high-performance thermoelectric (TE) materials in the paradigm of narrow-bandgap semiconductors has lasted for nearly 70 years and is obviously hampered by a bottleneck of research now. Here we report on the discovery of a few…
Significant progress towards a theory of high-temperature superconductivity in cuprates has been achieved via the study of effective one- and three-band Hubbard models. Nevertheless, material-specific predictions, while essential for…
We report experimental and theoretical evidence that GaGeTe is a basic $Z_2$ topological semimetal with three types of charge carriers: bulk-originated electrons and holes as well as surface state electrons. This electronic situation is…
Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent…
The discovery of novel materials for thermoelectric energy conversion has potential to be accelerated by data-driven screening combined with high-throughput calculations. One way to increase the efficacy of successfully choosing a candidate…
In order to improve the thermoelectric performance of TiCoSb we have substituted 50% of Ti equally with Zr and Hf at Ti site and Sb with Sn and Se equally at Sb site. The electronic structure of Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 is investigated…
Motivated by recent experimental realizations of quintuple atomic layer films of Bi2Te3,the thermoelectric figure of merit, ZT, of the quintuple layer is calculated and found to increase by a factor of 10 (ZT = 7.2) compared to that of the…
Superconductivity and its underlying mechanisms are one of the most active research fields in condensed-matter physics. An important question is how to enhance the transition temperature $T_{\rm c}$ of a superconductor. In this respect, the…
We report the crystal growth and structural and electronic properties of superconducting, van der Waals layered PtTe. Easily cleavable crystals with a plate-like morphology consistent with the layered structure were grown from a platinum…
Two-dimensional (2D) semimetals beyond graphene have been relatively unexplored in the atomically-thin limit. Here we introduce a facile growth mechanism for semimetallic WTe2 crystals, then fabricate few-layer test structures while…
By employing a Boltzmann transport equation and using an energy and size dependent relaxation time ($\tau$) approximation (RTA), we evaluate self-consistently the thermoelectric figure-of-merit $ZT$ of a quantum wire with rectangular…
Critical thermoelectric parameters including Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit ZT of one-dimensional coaxial Bi2Te3/Sb2Te3 nanocomposite were modeled by following the single carrier…