相关论文: High thermoelectric performance of two-dimensional…

The family of Van der Waals dichalcogenides (VdWDs) includes a large number of compositions and phases, exhibiting varied properties and functionalities. They have opened up a novel electronics of two-dimensional materials, characterized by…

Two-dimensional (2D) metal halides have received more attention because of their electronic and optoelectronic properties. Recently, researchers are interested to investigate the thermoelectric properties of metal halide monolayers because…

The elastic, electronic and thermoelectric properties of indium-based double-perovskite halide, Cs2InAgCl6 have been studied by first principles study. The Cs2InAgCl6 is found to be elastically stable, ductile, anisotropic and relatively…

Few-layer black phosphorus has recently emerged as a promising candidate for novel electronic and optoelectronic device. Here we demonstrate by first-principles calculations and Boltzmann theory that, black phosphorus could also have…

The results of low temperature thermoelectric power and the specific heat of 1T-VSe2 (Vanadium diselenide) have been reported along with the electrical resistivity, and Hall coefficient of the compound. The Charge Density Wave (CDW)…

Two-dimensional (2D) metallic systems with intrinsically low lattice thermal conductivity are rare, yet they are of great interest for next-generation energy and electronic technologies. Here, we present a comprehensive first-principles…

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…

Here, we investigate the thermoelectric properties of the marcasite-type compounds MSb$_2$ (M = Ta, Nb) in the temperature range of 310-730 K. These compounds were synthesized by a solid-state reaction followed by the spark plasma sintering…

In the quest for novel thermoelectric materials to harvest waste environmental heat, we investigate alkali metal-based Zintl phases X$_2$AgY (X = Na, K, and Y = Sb, Bi) utilizing first-principles methods. We obtain significantly low lattice…

Ultrathin layers of semiconducting molybdenum disulfide (MoS2) offer significant prospects in future electronic and optoelectronic applications. Although an increasing number of experiments bring light into the electronic transport…

In the ongoing search for innovative thermoelectric (TE) materials with superior TE performance globally, we aim to investigate the possible use of half-Heusler alloy CoHfSi in TE applications. We analyzed the structure stability,…

We study the thermal transport properties of three CaF$_{2}$ polymorphs up to a pressure of 30 GPa using first-principle calculations and an interatomic potential based on machine learning. The lattice thermal conductivity $\kappa$ is…

Thermoelectrics (TE) materials manifest themselves in direct conversion of temperature differences to electric power and vice versa. Despite remarkable advances have been achieved in the past decades for various TE systems, the energy…

With a generic model for the electron-phonon spectral density, two simple expressions are derived to estimate the transition temperature and gap-to-temperature ratio in conventional superconductors. They entail that on average the numerical…

The electrical, thermal conductivity and Seebeck coefficient of the quenched, annealed and slowly cooled phases of the layer compound CuCrS2 have been reported between 15K to 300K. We also confirm the antiferromagnetic transition at 40K in…

Topological materials are often associated with exceptional thermoelectric properties. Orthorhombic BaMnSb2 is a topological semimetal consisting of alternating layers of Ba, Sb, and MnSb. A recent experiment demonstrates that BaMnSb2 has a…

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…

Low dimensional structures have demonstrated improved thermoelectric (TE) performance because of a drastic reduction in their thermal conductivity, {\kappa}l. This has been observed for a variety of materials, even for traditionally poor…

We carry out a systematic study of the thermal conductivity of four single-layer transition metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se) from first-principles by solving the Boltzmann Transport Equation (BTE). We compare three…

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…