Possible Values of Lattice Constant of Silicene Growth on Substrate: Density Functional Calculations

This study conducted calculations using First-Principles based on Density
Functional Theory to determine the stability of monolayer silicene. A quasi-freestanding
of monolayer silicene was applied as a model during calculations. We investigated the
total energy and the atomic configuration with variations of lattice constant. We
analyzed that a silicene monolayer in a freestanding state will never synthesize. Silicene
merely ynthesizedhesised only on the top of the substrate. We found some possible
values of the lattice constants of monolayer silicene on the substrate, especially in recent
experiments, which is silicene on the top of Au[111]. We also investigate the electronic
structure of silicene with some variations of lattice constant. We assumed strain
engineering could be truly applied in silicene, particularly in all group IV monolayers.
This opportunity opens the possibility of silicene for using topological quantum
computing.