相关论文: Screening Promising Thermoelectric Materials in Bi…
The quasi-harmonic Debye approximation has been implemented within the AFLOW and Materials Project frameworks for high-throughput computational science (Automatic Gibbs Library, AGL), in order to calculate thermal properties such as the…
Thermoelectric materials are of great interest for heat energy harvesting applications. One such promising material is TlGaSe$_{2}$, a p-type semiconducting ternary chalcogenide. Recent reports show it can be processed as a thin film,…
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…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
Heusler compounds have emerged as important thermoelectric materials due to their combination of promising electronic transport properties, mechanical robustness and chemical stability -- key aspects for practical device integration. While…
2D semiconductors offer a promising pathway to replace silicon in next-generation electronics. Among their many advantages, 2D materials possess atomically-sharp surfaces and enable scaling the channel thickness down to the monolayer limit.…
The thermoelectric performance of materials exhibits complex nonlinear dependencies on both elemental types and their proportions, rendering traditional trial-and-error approaches inefficient and time-consuming for material discovery. In…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
Using the data on the superconducting critical temperature ($T_{C}$) for a number of metal hydrides, we found a rule that makes it possible to predict the maximum $T_{C}$ based only on the information about the electronic structure of metal…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
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…
Silicon carbide detectors exhibit good detection performance such as fast time resolution, high radiation tolerances, high breakdown voltage and low temperature sensitivity and have been studied for detection applications. Meanwhile,…
Searching for ambient-pressure conventional superconductors with critical temperatures (TC) higher than 40 K is a key challenge in the field of high-temperature superconductivity, mainly due to lack of efficient and effective models to…
We cast the relation between the chemical composition of a solid-state material and its superconducting critical temperature (Tc) as a statistical learning problem with reduced complexity. Training of query-aware similarity-based ridge…
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 derive a method to study the phase diagram for high temperature superconductors (HTCS). Our starting point is the Hubbard Hamiltonian with a weak attractive interaction to obtain the formation of bound pairs. We consider this attractive…
Our investigation explores the intricate domain of thermoelectric phenomena within silver (Ag)-infused chalcopyrites, focusing on compositions such as AgXTe$_2$ (where X=Ga, In) and the complex quaternary system Ag$_2$ZnSn/GeY$_2$ (with…
We present a theoretical study of electronic and thermal transport in polycrystalline heterostructures combining graphene (G) and hexagonal boron nitride (hBN) grains of varying size and distribution. By increasing the hBN grain density…
Publicly available collections of drug-like molecules have grown to comprise 10s of billions of possibilities in recent history due to advances in chemical synthesis. Traditional methods for identifying "hit" molecules from a large…
A novel, to the best of our knowledge, ultralow-temperature luminescence thermometry strategy is proposed, based on a measurement of relative intensities of hyperfine components in the spectra of Ho$^{3+}$ ions doped into a crystal. A…