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Tuning the Electronic Properties, Effective Mass and Carrier Mobility of MoS2 Monolayer by Strain Engineering: First-Principle Calculations

Phuc, H.V. and Hieu, N.N. and Hoi, B.D. and Hieu, N.V. and Thu, T.V. and Hung, N.M. and Ilyasov, V.V. and Poklonski, N.A. and Nguyen, C.V. (2018) Tuning the Electronic Properties, Effective Mass and Carrier Mobility of MoS2 Monolayer by Strain Engineering: First-Principle Calculations. Journal of Electronic Materials, 47 (1). pp. 730-736. ISSN 3615235

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Abstract

In this paper, we studied the electronic properties, effective masses, and carrier mobility of monolayer MoS 2 using density functional theory calculations. The carrier mobility was considered by means of ab initio calculations using the Boltzmann transport equation coupled with deformation potential theory. The effects of mechanical biaxial strain on the electronic properties, effective mass, and carrier mobility of monolayer MoS 2 were also investigated. It is demonstrated that the electronic properties, such as band structure and density of state, of monolayer MoS 2 are very sensitive to biaxial strain, leading to a direct–indirect transition in semiconductor monolayer MoS 2. Moreover, we found that the carrier mobility and effective mass can be enhanced significantly by biaxial strain and by lowering temperature. The electron mobility increases over 12 times with a biaxial strain of 10%, while the carrier mobility gradually decreases with increasing temperature. These results are very useful for the future nanotechnology, and they make monolayer MoS 2 a promising candidate for application in nanoelectronic and optoelectronic devices. © 2017, The Minerals, Metals & Materials Society.

Item Type: Article
Divisions: Faculties > Faculty of Mechanical Engineering
Faculties > Faculty of Physical and Chemical Engineering
Identification Number: 10.1007/s11664-017-5843-8
Uncontrolled Keywords: Boltzmann equation; Calculations; Carrier mobility; Density functional theory; Energy gap; Molybdenum compounds; Monolayers; Optoelectronic devices; $$\hbox {MoS}_2$$MoS2monolayer; Ab initio calculations; Boltzmann transport equation; Deformation potential theory; DFT calculation; First principle calculations; Increasing temperatures; Strain engineering; Electronic properties
Additional Information: Language of original document: English.
URI: http://eprints.lqdtu.edu.vn/id/eprint/9641

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