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

• Published in: Journal of electronic materials Vol. 47; no. 1; pp. 730 - 736
• Main Authors: Phuc, Huynh V., Hieu, Nguyen N., Hoi, Bui D., Hieu, Nguyen V., Thu, Tran V., Hung, Nguyen M., Ilyasov, Victor V., Poklonski, Nikolai A., Nguyen, Chuong V.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.01.2018; Springer Nature B.V
• Subjects: Band structure of solids; Boltzmann transport equation; Carrier mobility; Characterization and Evaluation of Materials; Chemistry and Materials Science; Crystallization; Deformation effects; Density functional theory; Electron mobility; Electron transfer reactions; Electronics and Microelectronics; Instrumentation; Materials research; Materials Science; Mathematical analysis; Molybdenum disulfide; Monolayers; Nanotechnology; Optical and Electronic Materials; Optoelectronic devices; Potential theory; Properties (attributes); Solid State Physics; Strain; monolayer; mobility; strain engineering; band gap; DFT calculations
• ISSN: 0361-5235; 1543-186X
• DOI: 10.1007/s11664-017-5843-8

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.