Structural and Electronic Properties of Armchair Silicon Carbide Nanoribbon

Silicon carbide (SiC) has unique mechanical and electronic properties. SiC nanoribbons (SiCNRs) are known as outstanding inorganic counterparts of carbon-based nanostructures. The structural parameters and electronic characteristics of armchair silicon carbide nanoribbons (ASiCNRs) with edges passivated by hydrogen have been simulated. The calculated carbon-silicon bond length is in agreement with previous data. Moreover, compared to the zigzag SiCNRs with tetragonal unite cell, the proper crystal lattice for the armchair SiCNR is orthorhombic. The partial density of states (PDOS) shows that the p orbitals of carbon and silicon dominate the electronic structure of ASiCNR (w=۳) near the Fermi level. In addition, the outputs show that the electronic bandgap of ASiCNRs (w=۳) is larger than that of ZSiCNRs (w=۳) (w stands for the width of the nanoribbon). Furthermore, the armchair nanoribbons with smaller width have a smaller bandgap due to the quantum size effects in ultra-small nanoribbon.

کلیدواژه ها:

Density functional theory ، ASiC NRs ، DoS ، Bandgap