期刊
ACS APPLIED MATERIALS & INTERFACES
卷 9, 期 3, 页码 2509-2515出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsami.6b14134
关键词
transition-metal trichalcogenide (TMTC); TiS3 monolayer; carrier mobility; thermal conductivity; thermoelectric performance; first-principles calculations; Boltzmann transport equation
资金
- National Basic Research Program of China [2013CB934800]
- National Natural Science Foundation of China [51572097, 51575217]
- Hubei Province Funds for Distinguished Young Scientists [2014CFA018, 2015CFA034]
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.
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