Enhancing the Thermoelectric Properties of Layered Transition-Metal Dichalcogenides 2H-MQ(2) (M = Mo, W; Q = S, Se, Te) by Layer Mixing: Density Functional Investigation
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- Title
- Enhancing the Thermoelectric Properties of Layered Transition-Metal Dichalcogenides 2H-MQ(2) (M = Mo, W; Q = S, Se, Te) by Layer Mixing: Density Functional Investigation
- Authors
- Changhoon Lee; Jisook Hong; Myung-Hwan Whangbo; Shim, JH
- Date Issued
- 2013-09-24
- Publisher
- American Chemical Society
- Abstract
- We explored how to improve the thermoelectric properties of the layered transition-metal dichalcogenides 2H-MQ(2) (M = Mo, W; Q = S, Se, Te) by comparing the thermoelectric properties of hypothetical mixed-layer systems 2H-MQ(2)/2H-MQ(2)', in which two different layers 2H-MQ(2) and 2H-MQ(2)' (Q, Q' = S, Se, Te) alternate, with those of their pure components on the basis of density functional calculations. Our study predicts that the mixed-layer compounds MS2/MTe2 (M = Mo, W) strongly enhance the thermoelectric properties as a consequence of reducing the band gap and the interlayer van der Waals interactions. The layer-mixing is predicted to be a promising way of improving the thermoelectric properties of 2H-MQ(2.)
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/36592
- DOI
- 10.1021/CM402281N
- ISSN
- 0897-4756
- Article Type
- Article
- Citation
- Chemistry of Materials, vol. 25, no. 18, page. 3745 - 3752, 2013-09-24
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