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

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 TiS₃ monolayer is explored by applying first-principles method combined with Boltzmann transport theory. Our work demonstrates that carrier transport in the TiS₃ 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 TiS₃ monolayer shows thermal conductivity much lower compared with that of transition-metal dichalcogenides such as MoS₂. 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 TiS₃ monolayer is a good candidate for thermoelectric applications.