title: 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 TiS3monolayer is explored by applying first-principles method combined with Boltzmann transport theory. Our work demonstrates that carrier transport in the TiS3sheet 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 TiS3monolayer 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 TiS3monolayer is a good candidate for thermoelectric applications.
authors.affiliation: State Key Laboratory of Material Processing and Die and Mold Technology and School of Materials Science and Engineering, Huazhong University of Science and Technology , Wuhan 430074, China.
authors.forename: Jie
authors.initials: J
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Material Processing and Die and Mold Technology and School of Materials Science and Engineering, Huazhong University of Science and Technology , Wuhan 430074, China.
authors.forename: Xiaolin
authors.initials: X
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Material Processing and Die and Mold Technology and School of Materials Science and Engineering, Huazhong University of Science and Technology , Wuhan 430074, China.
authors.forename: Yanwei
authors.initials: Y
authors.lastname: Wen
authors.affiliation: State Key Laboratory of Material Processing and Die and Mold Technology and School of Materials Science and Engineering, Huazhong University of Science and Technology , Wuhan 430074, China.
authors.forename: Lu
authors.initials: L
authors.lastname: Shi
authors.affiliation: State Key Laboratory of Digital Manufacturing Equipment and Technology and School of Mechanical Science and Engineering, Huazhong University of Science and Technology , Wuhan 430074, China.
authors.forename: Rong
authors.initials: R
authors.lastname: Chen
authors.affiliation: Key Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University , Wuhan 430072, China.
authors.forename: Huijun
authors.initials: H
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Material Processing and Die and Mold Technology and School of Materials Science and Engineering, Huazhong University of Science and Technology , Wuhan 430074, China.
authors.forename: Bin
authors.identifier: http://orcid.org/0000-0001-7800-0762
authors.initials: B
authors.lastname: Shan
keywords: Boltzmann transport equation; TiS3 monolayer; carrier mobility; first-principles calculations; thermal conductivity; thermoelectric performance; transition-metal trichalcogenide (TMTC)