Chuong V. Nguyen, Nguyen N. Hieu, Victor V. Ilyasov. Band Gap Modulation of Bilayer MoS2 Under Strain Engineering and Electric Field: A Density Functional Theory. Journal of Elec Materi (2016) 45: 4038. doi:10.1007/s11664-016-4593-3 (ISI, IF=1491)

Ngày: 17/11/2016

Abstract

In this work, we investigate band-gap tuning in bilayer MoS₂ by an external electric field and by applied biaxial strain. Our calculations show that the band gaps of bilayer MoS₂ can be tuned by the perpendicular electric field or biaxial strain. The band gaps of bilayer MoS₂ decrease with increasing applied electric field or biaxial strain. When the electric field was introduced, electronic levels are split due to the separation of the valence sub-band and the conduction sub-band states. Our calculations also show that the change in the band gap of bilayer MoS₂ is due to the separation of electronic levels by electric field via the Stark effect. At the electric field EField=5.5V/nm or biaxial strain ε=15%, bilayer MoS₂ becomes metallic. The semiconductor–metal phase transition in bilayer MoS₂ plays an important role in its application for nanodevices.

Link: http://link.springer.com/article/10.1007/s11664-016-4593-3