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An optimized interatomic potential has been constructed for silicon using amodified Tersoff model. The potential reproduces a wide range of properties ofSi and improves over existing potentials with respect to point defectstructures and energies, surface energies and reconstructions, thermalexpansion, melting temperature and other properties. The proposed potential iscompared with three other potentials from the literature. The potentialsdemonstrate reasonable agreement with first-principles binding energies ofsmall Si clusters as well as single-layer and bilayer silicenes. The fourpotentials are used to evaluate the thermal stability of free-standingsilicenes in the form of nano-ribbons, nano-flakes and nano-tubes. Whilesingle-layer silicene is mechanically stable at zero Kelvin, it is predicted tobecome unstable and collapse at room temperature. By contrast, the bilayersilicene demonstrates a larger bending rigidity and remains stable at and evenabove room temperature. The results suggest that bilayer silicene might existin a free-standing form at ambient conditions.

An optimized interatomic potential for silicon and its application to thermal stability of silicene