Effect of external strain on electronic structure of stanene

• Published in: Computational materials science 2015-04, Vol.101, p.164-167
• Main Authors: Modarresi, M., Kakoee, Alireza, Mogulkoc, Y., Roknabadi, M.R.
• Format: Article
• Language: English
• Subjects: Density; Density functional theory; Electronic structure; Energy gap; Estimates; Graphene; Mathematical models; Spin-orbit interactions; Stanene; Stiffness; Strain; Young’s modulus
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2015.01.039

[Display omitted] •A DFT and molecular mechanic study of stanene is presented.•Our result shows band gap due to the intrinsic spin–orbit interaction.•The external strain changes the electronic structure and closes the band gap.•The in-plane stiffness of stanene nano ribbon increases with ribbon width. In this article we study the effect of applied strain on the electronic and mechanical properties of stanene, the Tin counterpart of graphene. Due to the relatively large intrinsic spin–orbit coupling we used the fully-relativistic pseudo-potentials to consider the effect of spin–orbit in the density functional calculations. The spin–orbit interaction opens a 70meV energy gap in the K point but by applying strain the energy gap in the band structure is closed. The density functional theory and simple molecular mechanic models are used to estimate the Young’s modulus of stanene. According to our calculations we estimate the in-plane stiffness of stanene Ys=40N/m. By matching DFT and molecular mechanic results of stanene, we investigate the size and chirality effects on the in-plane stiffness of stanene nano ribbons.