Related papers: Screening Promising Thermoelectric Materials in Bi…
High throughput experimental methods are known to accelerate the rate of research, development, and deployment of electronic materials. For example, thin films with lateral gradients in composition, thickness, or other parameters have been…
Combining high-throughput experiments with machine learning allows quick optimization of parameter spaces towards achieving target properties. In this study, we demonstrate that machine learning, combined with multi-labeled datasets, can…
Lattice thermal conductivity (kL) is a crucial physical property of crystals with applications in thermal management, such as heat dissipation, insulation, and thermoelectric energy conversion. However, accurately and rapidly determining kL…
The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…
We explore a material design strategy to optimize the thermoelectric power factor. The approach is based on screening the band structure changes upon a controlled volume change. The methodology is applied to the binary silicides and…
Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming to overcome such difficulties in the particular case of…
Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…
Transport properties of Cu-based chalcopyrite materials are presented using the full potential linear augmented plane wave method and Boltzmann Semi-classical theory. All the studied compounds appear to be direct band gap semiconductors…
While hydrogen-rich materials have been demonstrated to exhibit high T$_c$ superconductivity at high pressures, there is an ongoing search for ternary and quaternary hydrides that achieve such high critical temperatures at much lower…
Lattice thermal conductivity (LTC) is a critical parameter for thermal transport properties, playing a pivotal role in advancing thermoelectric materials and thermal management technologies. Traditional computational methods, such as…
The electronic and transport properties of the half-Heusler compound LaPtSb are investigated by performing first-principles calculations combined with semi-classical Boltzmann theory and deformation potential theory. Compared with many…
Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys…
In this work we calculate the thermoelectric figure of merit of XHfPb (X= Ni, Pd, and Pt) by computing the both the power factor and the lattice thermal conductivity by first principles. We make reasonable approximations: we use the…
The half-Heusler compound has drawn attention in a variety of fields as a candidate material for thermoelectric energy conversion and spintronics technology. This is because it has various electronic structures, such as semi-metals,…
Adequate characterization of two-dimensional materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface functionalization. However, first-principles methods, such as…
The development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric materials for industrial applications as they possess both…
Over the last two decades a plethora of new thermoelectric materials, their alloys, and their nanostructures were synthesized. The ZT figure of merit, which quantifies the thermoelectric efficiency of these materials increased from values…
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
After the decade-long exhaustive study of binary high-Tc superconducting hydrides, the frontier of this stimulating research field has recently shifted to ternary hydrides with much expanded conformational space in search of coveted…