First principles study of single-layer SnSe 2 under biaxial strain and electric field: Modulation of electronic properties

Nguyen D. Hien, Nguyen Q. Cuong, Le M. Bui, Pham C. Dinh, Chuong V. Nguyen, Huynh V. Phuc, Nguyen V. Hieu, Hamad R. Jappor, Le T.T. Phuong, Bui D. Hoi, Le C. Nhan, Nguyen N. Hieu



In this study, we investigate systematically the effect of strain engineering and electric field on electronic properties of single-layer SnSe2 using density functional theory. Our calculated results indicate that the single-layer SnSe2 is a semiconductor with a small band gap of 0.715 eV at the equilibrium state. The electronic states near the Fermi level are mainly contributed by Sn-d and Se-porbitals, especially the contribution of the Se-p orbital to the valence band is dominant. Under biaxial strain, the band gap of the single-layer SnSe2 changes abnormally. While compressive biaxial strain reduces band gap rapidly, the band gap of the single-layer SnSe2 only increases slightly when increasing the tensile biaxial strain. In contrast to the strain-dependence case, the influence of the external electric field on the electronic properties of the single-layer SnSe2 is quite small and the energy gap of the single-layer SnSe2 does not depend on the direction of the perpendicular electric field. Our calculated results can provide more information for application possibility of the single-layer SnSe2 in nanoelectronicdevices.


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