Investigation of the thermoelectric properties of one-layer transition metal dichalcogenides

Transition metal dichalcogenides (TMDCs) have attracted various research interests as one of the priorities of materials research due to their promising properties, especially in the field of ther-moelectricity. The efficiency or performance of thermoelectric devices is expressed in terms of the thermoelectric figure-of-merit (ZT) - a standard indicator of a material's thermoelectric proper-ties for use in cooling systems. The evaluation of ZT is principally determined by the thermo-electric characteristics of the nanomaterials. In this paper, a set of investigative computations was performed to study the thermoelectric properties of monolayer TMDCs according to the semi-classical treatment of the Boltzmann transport equation. It was confirmed that the thermoelectric properties of 2D materials can be greatly improved compared with their bulk properties. Cal-culations show an improvement in the power factor for the TMDCs under consideration, and, thus, the ZT compared to the bulk state due to an improvement in the Seebeck modulus and electrical conductivity, without significantly affecting the thermal conductivity and negatively affecting the ZT. These materials show clear characteristic variations at room temperature, with the highest ZT values of 2.919 and 2.873 obtained for WSe2 and WS2, respectively.