2018年6月1日
First-principles simulation on thermoelectric properties of transition metal dichalcogenide monolayers
Japanese Journal of Applied Physics
- 巻
- 57
- 号
- 6
- 開始ページ
- 06HE04-1
- 終了ページ
- 06HE04-8
- 記述言語
- 英語
- 掲載種別
- 研究論文(国際会議プロシーディングス)
- DOI
- 10.7567/JJAP.57.06HE04
- 出版者・発行元
- Japan Society of Applied Physics
Thermoelectric properties of transition metal dichalcogenide (TMDC) monolayer models, such as Seebeck coefficient and lattice heat capacity, were simulated on the basis of first-principles calculations. The calculated Seebeck coefficients are appropriate for the thermoelectric element of all the TMDC monolayer models introduced in this study. In the MoX2/WX2 (X = S, Se, and Te) heterojunction structure, carrier electrons and holes are respectively distributed in the MoX2 and WX2 regions by adopting a common Fermi energy for both electronic structures. In particular, in the X = Te case, the practical carrier concentration with a large Seebeck coefficient can be evaluated without doping. The lattice heat capacities and their temperature dependence tendencies can be classified on the basis of the minimum frequencies of the optical modes. The quotient of the lattice thermal conductivity over the phonon relaxation time gives the temperature-independent specific values according to the kind of TMDC monolayer.
- ID情報
-
- DOI : 10.7567/JJAP.57.06HE04
- ISSN : 1347-4065
- ISSN : 0021-4922
- SCOPUS ID : 85047910338