Article

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

Jie ZhangState 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, ChinaXiaolin LiuState 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, ChinaYanwei WenState 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, ChinaLu ShiState 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, ChinaRong ChenState Key Laboratory of Digital Manufacturing Equipment and Technology and School of Mechanical Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, ChinaHuijun LiuKey Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072, ChinaBin ShanState 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

2017en

ABI

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.

Identifiers

DOI: 10.1021/acsami.6b14134

Citations and references

Cited by 20 references

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