Titanium Trisulfide Monolayer as a Potential Thermoelectric Material: A First-Principles-Based Boltzmann Transport Study

Abstract

Good electronic transport capacity and low lattice thermal conductivity are beneficial for thermoelectric applications. In this study, the potential use as a thermoelectric material for the recently synthesized two-dimensional TiS 3 monolayer is explored by applying first-principles method combined with Boltzmann transport theory. Our work demonstrates that carrier transport in the TiS 3 sheet is orientation-dependent, caused by the difference in charge density distribution at band edges. Due to a variety of Ti–S bonds with longer lengths, we find that the TiS 3 monolayer shows thermal conductivity much lower compared with that of transition-metal dichalcogenides such as MoS 2 . Combined with a high power factor along the y -direction, a considerable n -type ZT value (3.1) can be achieved at moderate carrier concentration, suggesting that the TiS 3 monolayer is a good candidate for thermoelectric applications.