In the present work, Janus monolayers WSSe and WSTe are investigated by combining first-principles calculations and semiclassical Boltzmann transport theory. Janus WSSe and WSTe monolayer shows a direct band-gap of 1.72 eV and 1.84 eV at K-points, respectively. These layered materials have an extraordinary Seebeck coefficient and electrical conductivity. This combination of high Seebeck coefficient and high electrical conductivity leads to be significantly large power factor. Also, the lattice thermal conductivity in Janus monolayer is found to be relatively very low as compare to the WS2 monolayer. This leads to a high Figure of Merit (ZT) values of 2.56 at higher temperatures for Janus WSTe monolayer. We propose that the Janus WSTe monolayer could be as potential thermoelectric material due to its high thermoelectric performance. The result suggests that the Janus monolayer is better candidates for excellent thermoelectric conversion.

Antimonene: a 2D graphene-like material made of antimony atoms.

Motivated by the extraordinary physical and chemical properties of Janus transition-metal dichalcogenides (TMDs) due to the change of the crystal field originating from their asymmetry structures, the electronic and optical properties of the MoSeTe monolayer in 2H and 1T phases are systematically studied by first-principles calculations, and a detailed comparison with the parental MoSe₂ and MoTe₂ monolayer is made.

We have investigated the electronic structure, vibrational and transport properties of boron chalcogenide BX (X = S, Se, Te) materials, which may have potential applications in high-performance thermoelectric devices.

Using first principles calculations we have systematically investigated the structural, electronic and vibrational properties of HfS ₂ monolayers in both hexagonal (1H) and trigonal (1T) phases.