期刊
CHEMISTRY OF MATERIALS
卷 25, 期 18, 页码 3745-3752出版社
AMER CHEMICAL SOC
DOI: 10.1021/cm402281n
关键词
thermoelectric property; layered transition-metal dichalcogenide; layer mixing; density functional calculation
资金
- National Research Foundation of Korea (NRF)
- Ministry of Education, Science and Technology [20110030147, 2013R1A1A2006416]
- National Research Foundation of Korea [2013R1A1A2006416] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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.)
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