Journal
PHYSICS LETTERS A
Volume 376, Issue 12-13, Pages 1166-1170Publisher
ELSEVIER
DOI: 10.1016/j.physleta.2012.02.029
Keywords
Elastic constants; Band gap tuning; Strain; First-principles calculations
Categories
Funding
- Chinese Academy of Science
- National Science Fund for Distinguished Young Scholar [60925016]
- National Natural Science Foundation of China (NSFC) [11104347, 11104349]
- Advanced Research Foundation of National University of Defense Technology [JC-02-19]
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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. (C) 2012 Elsevier B.V. All rights reserved.
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