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Double cation chalcohalide have recently been emerged as the interesting candidates for sustainable energy conversion applications, owing to their intrinsic chemical tunability, suitable band gap, and low thermal conductivity. With this…
Identification of novel materials with enhanced thermoelectric (TE) performance is critical for advancing TE research. In this direction, this is the first report on TE properties of low-cost, nontoxic, and abundant core-shell Cu@Cu2O…
Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzmann transport theory, we give an accurate prediction of the…
The electronic structure and thermoelectric properties of ZrRuTe-based Half-Heusler compounds are studied using density functional theory (DFT) and Boltzmann transport formalism. Based on rigorous computations of electron relaxation time…
Transition metal dichalcogenides have recently emerged as promising two-dimensional materials with intriguing electronic properties. Existing calculations of intrinsic phonon-limited electronic transport so far have concentrated on the…
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…
We investigate the thermoelectric properties of some semiconducting Chevrel phases. Band structure calculations are used to compute thermopowers and to estimate of the effects of alloying and disorder on carrier mobility. Alloying on the Mo…
Efficient thermoelectric materials require a rare and contraindicated combination of materials properties: large electrical conductivity, large Seebeck coefficient, and low thermal conductivity. One strategy to achieve the first two…
Thermoelectric (TE) materials are among very few sustainable yet feasible energy solutions of present time. This huge promise of energy harvesting is contingent on identifying/designing materials having higher efficiency than presently…
Tin chalcogenides (SnS, SnSe, and SnTe) are found to have improved thermoelectric properties upon the reduction of their dimensionality. Here we found the tilted AA + s stacked two-dimensional (2D) SnTe bilayer as the most stable phase…
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…
We investigated the material parameters of several single-layer cuprates, including those with fluorinated buffer layers, with the aim of identifying possible high-temperature superconductors. To evaluate the material parameters, we use the…
Electronic structure calculations using the augmented spherical wave method have been performed for CuRhO2. For this semiconductor crystallizing in the delafossite structure, it is found that the valence band maximum is mainly due to the 4d…
Both superconductivity and thermoelectricity offer promising prospects for daily energy efficiency applications. The advancements of thermoelectric materials have led to the huge improvement of the thermoelectric figure of merit in the past…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
Rock-salt structured chalcogenides, such as PbTe, PbSe, and SnTe, are the top candidates for mid-temperature thermoelectric applications, and their p-type thermoelectric efficiencies can be enhanced via aligning the valence bands. Here, we…
Metals have high electronic conductivities, but very low Seebeck coefficients, which traditionally make them unsuitable for thermoelectric materials. Recent studies, however, showed that metals can deliver ultra-high thermoelectric power…
We investigate thermoelectric (TE) properties of two-dimensional materials possessing two Dirac bands (a Dirac band) and a nonlinear band within the three-(two-)band model using linearized Boltzmann transport theory and relaxation time…
Electrical and thermal transport properties of Cu-deficient kuramite Cu3-xSnS4 (CTS) was examined as a possible earth-abundant thermoelectric material. Crystallographic structure of CTS was characterized by partial disorder between Cu and…
In search of new prospects for thermoelectric materials, using ab-initio calculations and semi-classical Boltzmann theory, we have systematically investigated the electronic structure and transport properties of 18-valence electron count…