Mechanical and electronic properties of monolayer MoS₂ under elastic strain

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• 作者：Qu Yue^a ; Jun Kang^b ; Zhengzheng Shao^a ; Xueao Zhang^a ; Shengli Chang^a ; Guang Wang^a ; Shiqiao Qin^a ; Jingbo Li^b ; ^{jbli@semi.ac.cn}
• 关键词：Elastic constants ; Band gap tuning ; Strain ; First-principles calculations
• 刊名：Physics Letters A
• 出版年：2012
• 出版时间：27 February, 2012
• 年：2012
• 卷：376
• 期：12-13
• 页码：1166-1170
• 全文大小：517 K

文摘

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 Poisson?s 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.