Effect of external strain on electronic structure of stanene

Modarresi M., Kakoee A., Moğulkoç Y., Roknabadi M. R.

COMPUTATIONAL MATERIALS SCIENCE, cilt.101, ss.164-167, 2015 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 101
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.commatsci.2015.01.039
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.164-167
  • Anahtar Kelimeler: Stanene, Electronic structure, Density functional theory, Young's modulus, DEPENDENT ELASTIC PROPERTIES, GRAPHENE, HYDROGENATION, GRAPHANE, SILICENE, SIZE
  • Ankara Üniversitesi Adresli: Evet

Özet

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 70 meV 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 Y-s = 40 N/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. (C) 2015 Elsevier B.V. All rights reserved.