Effects of in-plane stiffness and charge transfer on thermal expansion of monolayer transition metal dichalcogenide

doi:10.1088/1674-1056/24/2/026501

Abstract The temperature dependence of lattice constants is studied by using first-principles calculations to determine the effects of in-plane stiffness and charge transfer on the thermal expansions of monolayer semiconducting transition metal dichalcogenides. Unlike the corresponding bulk material, our simulations show that monolayer MX₂ (M=Mo and W; X=S, Se, and Te) exhibits a negative thermal expansion at low temperatures, induced by the bending modes. The transition from contraction to expansion at higher temperatures is observed. Interestingly, the thermal expansion can be tailored regularly by alteration of the M or X atom. Detailed analysis shows that the positive thermal expansion coefficient is determined mainly by the in-plane stiffness, which can be expressed by a simple relationship. Essentially the regularity of this change can be attributed to the difference in charge transfer between the different elements. These findings should be applicable to other two-dimensional systems.

Keywords: transition metal dichalcogenide thermal expansion phonon

Received: 11 July 2014
Revised: 13 October 2014
Accepted manuscript online:

PACS:	65.80.-g	(Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)
	63.22.Np	(Layered systems)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11274280 and 11104254) and the National Basic Research Program of China (Grant No. 2012CB921300).

Corresponding Authors: Jia Yu
E-mail: jiayu@zzu.edu.cn

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Wang Zhan-Yu (王占雨), Zhou Yan-Li (周艳丽), Wang Xue-Qing (王雪青), Wang Fei (王飞), Sun Qiang (孙强), Guo Zheng-Xiao (郭正晓), Jia Yu (贾瑜) Effects of in-plane stiffness and charge transfer on thermal expansion of monolayer transition metal dichalcogenide 2015 Chin. Phys. B 24 026501

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Effects of in-plane stiffness and charge transfer on thermal expansion of monolayer transition metal dichalcogenide

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