First-Principles Study of the Transport Properties in Bulk and Monolayer MX3 (M = Ti, Zr, Hf and X = S, Se) Compounds

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• 作者：Yasir SaeedAli Kachmar ; Marcelo A. Carignano
• 刊名：Journal of Physical Chemistry C
• 出版年：2017
• 出版时间：January 26, 2017
• 年：2017
• 卷：121
• 期：3
• 页码：1399-1403
• 全文大小：436K
• ISSN：1932-7455

文摘

Layered materials are the best candidates for thermoelectric application due to their in-plane low thermal conductivity that is a key property to achieve high efficiency. Owing to that, here we present our investigations on electronic as well as thermal transport of bulk and monolayer MX₃ compounds (M = Ti, Zr, and Hf and X = S and Se) based on density functional and semiclassical Boltzmann theories. The values of the bandgap are rather similar for bulk and the monolayer, with only a slight change in the shape of bands near the Fermi level that results in a different effective mass. We found that the monolayer MX₃ compounds are better thermoelectric materials than bulk. Also, the p-type monolayer of TiS₃ has a high power factor at 600 K that doubles its room-temperature value. The monolayer of the Zr/HfSe₃ compounds shows a promising behavior as a n-type thermoelectric materials at 600 K. In-plane tensile strain could be used to further tune the TE properties of the monolayers to obtain high-performance TE materials.