Mechanical and electronic properties of monolayer MoS2 under elastic strain

We present our study on elastic constants and electronic structures of two-dimensional monolayer MoS2 under elastic strain using the first-principles calculations. The in-plane stiffness and Poissonʼs ratio calculated in the harmonic elastic strain range are found to be 123 N/m and 0.25, indicating...

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Bibliographic Details
Published in:Physics letters. A 2012-02, Vol.376 (12-13), p.1166-1170
Main Authors: Yue, Qu, Kang, Jun, Shao, Zhengzheng, Zhang, Xueao, Chang, Shengli, Wang, Guang, Qin, Shiqiao, Li, Jingbo
Format: Article
Language:English
Subjects:
Band gap tuning
Elastic constants
First-principles calculations
Strain
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Summary:We present our study on elastic constants and electronic structures of two-dimensional monolayer MoS2 under elastic strain using the first-principles calculations. The in-plane stiffness and Poissonʼs ratio calculated in the harmonic elastic strain range are found to be 123 N/m and 0.25, indicating that monolayer MoS2 is much softer than graphene. With the uniform strain applied, it is shown that the band gap of monolayer MoS2 undergoes a descent trend as strain increasing. Simultaneously, it is accompanied by two characteristic transitions, namely, direct-to-indirect transition at strain of 0.01 and semiconductor-to-metal transition at strain of 0.10. Furthermore, the effective mass of carriers is also modulated by the applied strain. ► We study the elastic and electronic properties of monolayer MoS2 under strain. ► The in-plane stiffness and Poissonʼs ratio are revealed. ► The band gap undergoes a descent trend as strain increasing. ► Direct-to-indirect and semiconductor-to-metal transitions are observed.
ISSN:0375-9601
1873-2429
DOI:10.1016/j.physleta.2012.02.029