Stone-Wales Defects in Silicene: Formation, Stability and Reactivity of Defect Sites

TL;DR

This study investigates the formation, stability, and electronic effects of Stone-Wales defects in silicene, revealing lower formation energy compared to graphene and potential for bandgap engineering.

Contribution

It provides the first detailed analysis of SW defect formation energies, stability, and reactivity in silicene, highlighting their impact on electronic properties.

Findings

SW defects form more easily in silicene than in graphene.

Defective silicene remains stable at high temperatures.

SW defects induce a small but tunable bandgap in silicene.

Abstract

During the synthesis of ultra-thin materials with hexagonal lattice structure Stone-Wales (SW) type of defects are quite likely to be formed and the existence of such topological defects in the graphene-like structures results in dramatical changes of their electronic and mechanical properties. Here we investigate the formation and reactivity of such SW defects in silicene. We report the energy barrier for the formation of SW defects in freestanding (~2.4 eV) and Ag(111)-supported (~2.8 eV) silicene and found it to be significantly lower than in graphene (~9.2 eV). Moreover, the buckled nature of silicene provides a large energy barrier for the healing of the SW defect and therefore defective silicene is stable even at high temperatures. Silicene with SW defects is semiconducting with a direct bandgap of 0.02 eV and this value depends on the concentration of defects. Furthermore, nitrogen substitution in SW defected silicene shows that the defect lattice sites are the least preferable substitution locations for the N atoms. Our findings show the easy formation of SW defects in silicene and also provide a guideline for bandgap engineering in silicene-based materials through such defects.