Potential thermoelectric material TlXS (X = V, Nb, Ta) with ultralow lattice thermal conductivity.

The demand for sustainable energy solutions has driven intensive research into advanced thermoelectric (TE) materials, to harness waste heat for efficient power generation. Recently, several studies have revealed that TlVS possesses an ultralow lattice thermal conductivity, despite its simple body-centered cubic lattice structure. This paper focuses on the TE properties of TlXS (X = V, Nb, Ta) compounds through a systematic exploration utilizing first-principles calculations and semiclassical Boltzmann transport theory.

Strong anisotropy of ScXSe (X = Cl, Br, I) monolayers contributes to high thermoelectric performance.

As a novel type of anisotropic two-dimensional material, extensive attention has been paid to the thermoelectric (TE) properties of FeOCl-type monolayers, such as AlXSe (X = Cl, Br, I), ScIS, and IrClO. Recently, theoretical works based on first-principles calculations have been powerful driving forces in field of TE research. In this work, we perform an investigation into the TE properties of ScXSe (X = Cl, Br, I) monolayers based on density functional theory (DFT).