Transport coefficients of layered TiS3

We investigate the electrical and thermal transport coefficients of an emergent transition metal trichalcogenide, namely, TiS3. We implement an accurate description of the electron-phonon coupling and thus of the energy dependence of the relaxation time, which goes beyond the commonly used approximations. We find that standard calculation methods fail in accurately describing the thermoelectric transport properties of TiS3 and one needs to go beyond standard approximations to correctly investigate the thermoelectric performance of TiS3 and other 2D materials. By applying state-of-the-art ab initio methods, we conclude that TiS3 stands as a potential candidate for thermoelectric applications.

Automated summary

This study investigates the electrical and thermal transport coefficients of the emergent transition metal trichalcogenide TiS3. It finds that standard calculation methods fail in accurately describing the thermoelectric transport properties of TiS3 and suggests the need to go beyond standard approximations. By applying advanced ab initio methods, TiS3 is identified as a potential candidate for thermoelectric applications.