相关论文: A High-Quality Thermoelectric Material Database wi…
Kondo insulator like material FeSb2 was found to exhibit colossal Seebeck coefficient. It would have had huge potential in thermoelectric applications in cryogenic temperature range if it had not been for the large thermal conductivity.…
Identifying novel functional materials with desired key properties is an important part of bridging the gap between fundamental research and technological advancement. In this context, high-throughput calculations combined with data-mining…
SnTe is a potential thermoelectric material in the mid temperature range. Detailed techniques to enhance the figure of merit by increasing the Power Factor, and reducing thermal conductivity, of SnTe-based TE materials are discussed. The…
Thermoelectric (TE) air cooling is a solid-state technology that has the potential to replace conventional vapor compression-based air conditioning. In this paper, we present a detailed system-level modeling for thermoelectric air…
The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary alloys PbSe$_{x}$Te$_{1-x}$, using the density functional theory (DFT) by the full potential linearised…
The automatic extraction of materials and related properties from the scientific literature is gaining attention in data-driven materials science (Materials Informatics). In this paper, we discuss Grobid-superconductors, our solution for…
Emission of blackbody emission from the meltpool and surrounding area in laser powder bed fusion (LPBF) makes this process visible to a range of optical monitoring instruments intended for online process and quality control. Yet, these…
Recently, ternary clathrate hydrides are promising candidates for high-temperature superconductor. However, it is a formidable challenge to effectively hunt high-temperature superconductivity among multinary hydrides due to the expensive…
It is well known that the high electric conductivity, large Seebeck coefficient, and low thermal conductivity are preferred for enhancing thermoelectric performance, but unfortunately, these properties are strongly inter-correlated with no…
Tungsten diselenide (WSe2) emerges as a promising thermoelectric (TE) candidate due to its high thermopower (S), cost-effectiveness, and environmentally friendly characteristics. However, pristine WSe2 exhibits limited electrical…
Thermoelectrical properties are frequently used to characterize the materials and endow the free energy from wasted heat for useful purposes. Here, we show that linear thermoelectric effects in tunnel junctions with Fe-based…
We report computational uncertainties in Boltzmann Transport Equation (BTE)-based lattice thermal conductivity prediction of 50 diverse semiconductors from the use of different BTE solvers (ShengBTE, Phono3Py, and in-house code) and…
We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…
A comprehensive database of magnetic materials is valuable for researching the properties of magnetic materials and discovering new ones. This article introduces a novel workflow that leverages large language models for extracting key…
Predicting material properties of disordered systems remains a long-standing and formidable challenge in rational materials design. To address this issue, we introduce an automated software framework capable of modeling partial occupation…
The thermoelectric properties of the surface states in three-dimensional topological insulator nanowires are studied. The Seebeck coefficients $S_c$ and the dimensionless thermoelectrical figure of merit $ZT$ are obtained by using the…
We perform machine learning (ML) simulations and density functional theory (DFT) calculations to search for materials with low lattice thermal conductivity, $\kappa_L$. Several cadmium (Cd) compounds containing elements from the…
Developing high-entropy ceramics (HECs) with ultra-high melting points (Tm) is crucial for their applications in ultra-high-temperature environments. However, related research has seldom been reported. Here, taking high-entropy diborides…
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…
Superconductivity is a remarkable phenomenon in condensed matter physics, which comprises a fascinating array of properties expected to revolutionize energy-related technologies and pertinent fundamental research. However, the field faces…