Searching for the optimum conditions for silicene growth by calculations of the free energy

TL;DR

This paper develops and validates a computational method to determine optimal growth conditions for silicene on silver substrates, aligning well with experimental data and advancing predictive capabilities for 2D material synthesis.

Contribution

The study extends a free energy calculation method to silicene growth, providing accurate predictions of optimal conditions through ab initio calculations validated by molecular dynamics.

Findings

Optimal growth conditions for silicene on Ag surfaces predicted.

Method shows high accuracy validated by molecular dynamics.

Predictions agree with experimental observations.

Abstract

Very recently we developed an efficient method to calculate the free energy of 2D materials on substrates and achieved high calculation precision for graphene or $\gamma$-graphyne on copper substrates. In the present work, the method was further confirmed to be accurate by molecular dynamic simulations of silicene on Ag substrate using empirical potential and was applied to predict the optimum conditions based on \emph{ab initio} calculations for silicene growth on Ag (110) and Ag (111) surface, which are in good agreement with previous experimental observations.