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

Jie Zhang; Xiaolin Liu; Yanwei Wen; Lu Shi; Rong Chen; Huijun Liu; Bin Shan

doi:10.1021/acsami.6b14134

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

ACS Appl Mater Interfaces. 2017 Jan 25;9(3):2509-2515. doi: 10.1021/acsami.6b14134. Epub 2017 Jan 13.

Authors

Jie Zhang¹, Xiaolin Liu¹, Yanwei Wen¹, Lu Shi¹, Rong Chen², Huijun Liu³, Bin Shan¹

Affiliations

¹ 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.
² 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.
³ Key Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University , Wuhan 430072, China.

PMID: 28054481
DOI: 10.1021/acsami.6b14134

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 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.

Keywords: Boltzmann transport equation; TiS3 monolayer; carrier mobility; first-principles calculations; thermal conductivity; thermoelectric performance; transition-metal trichalcogenide (TMTC).