Effect of external strain on electronic structure of stanene
Computational Materials Science, 2015•Elsevier
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 …
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 …
Abstract
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 Ys = 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.
Elsevier
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