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

Manaf, Muhamad Nasruddin and dkk., dkk. (2023) Possible Values of Lattice Constant of Silicene Growth on Substrate: Density Functional Calculations. The 1 st International Conference on ASEAN Sustainable Development (ICASD 2023).

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Abstract

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.

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