Stability of Strained Stanene Compared to That of Graphene

Abstract

Stanene, composed of tin atoms, is a member of 2D-Xenes, two-dimensional single element materials. The properties of the stanene can be changed and improved by applying deformation, and it is important to know the range of in-plane deformation that the stanene can withstand. Using the Tersoff interatomic potential for calculation of phonon frequencies, the range of stability of planar stanene under uniform in-plane deformation is analyzed and compared with the known data for graphene. Unlike atomically flat graphene, stanene has a certain thickness (buckling height). It is shown that as the tensile strain increases, the thickness of the buckled stanene decreases, and when a certain tensile strain is reached, the stanene becomes absolutely flat, like graphene. Postcritical behaviour of stanene depends on the type of applied strain: critical tensile strain leads to breaking of interatomic bonds and critical in-plane compressive strain leads to rippling of stanene. It is demonstrated that application of shear strain reduces the range of stability of stanene. The existence of two energetically equivalent states of stanene is shown, and consequently, the possibility of the formation of domains separated by domain walls in the stanene is predicted.

Topological defects in silicene

“…In our recent work [63], molecular dynamics simulations using the Tersoff potential showed that a free-standing stanene can transform into a planar configuration with h = 0 for a sufficiently large tensile strain in the plane. Unloading results in the return of the buckled structure, and there are two possible paths of buckling with the same energy, depending on which of the two triangular sublattices is shifted in the positive normal direction.…”