Layered materials are the best candidates for thermoelectric application due to their in-plane low thermal conductivity that is a key property to achieve high efficiency. Owing to that, here we present our investigations on electronic as well as thermal transport of bulk and monolayer MX3 compounds (M = Ti, Zr, and Hf and X = S and Se) based on density functional and semiclassical Boltzmann theories. The values of the bandgap are rather similar for bulk and the monolayer, with only a slight change in the shape of bands near the Fermi level that results in a different effective mass. We found that the monolayer MX3 compounds are better thermoelectric materials than bulk. Also, the p-Type monolayer of TiS3 has a high power factor at 600 K that doubles its room-Temperature value. The monolayer of the Zr/HfSe3 compounds shows a promising behavior as a n-Type thermoelectric materials at 600 K. In-plane tensile strain could be used to further tune the TE properties of the monolayers to obtain high-performance TE materials.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films