Recently silicene, the silicon equivalent of graphene, has captured tremendous attention since it offers similar benefits as graphene but with fewer challenges. Silicon resembles carbon as they appear next to each other in the same group of periodic table.
Nonetheless, fabrication of graphene-based devices has been impeded by difficulties in synthesizing large area of graphene sheets, toxicity, and incompatibility with silicon-based CMOS. Since its discovery, graphene has been found to be an attractive material owing to its wide range of applications. With the attractive properties of silicene for practical applications, the obtained results will advance experimental investigations toward the development of silicene based devices. We also discovered that a hybrid edge structure of trihydrogenated Klein edge and dihydrogenated zigzag edge can increase the nanoribbon’s stability up to that of dihydrogenated armchair edge SiNR, which is known as the most stable edge-hydrogenated structure. It has been found that fully fluorinated Klein edge SiNRs, in which each edge Si atom is terminated by three fluorine atoms, are the most stable structure. Various edge forms of SiNRs including armchair edge, zigzag edge, Klein edge, reconstructed Klein edge, reconstructed pentagon-heptagon edge, and hybrid edges have been considered. In this paper, we have theoretically investigated the structural stability of edge-hydrogenated and edge-fluorinated silicene nanoribbons (SiNRs) via first-principles calculations. Silicene, a novel graphene-like material, has attracted a significant attention because of its potential applications for nanoelectronics.