Geometrical and electronic properties of C-doped graphyne-like BN sheets

Abstract

ABSTRACTIt has been previously indicated that graphyne-like BN (BNyne) sheets have distinct and interesting properties with graphyne and h-BN sheets. Herein, the geometric and electronic properties of C-doped graphyne-like BN (C-BNyne) sheets (including α-, β- and γ-) were systematically investigated by the first-principles calculations. The results reveal that C impurity is more likely to substitute the linear-B and corner-N sites due to the lower formation energy. The C atom incorporation could lead to a change in electron transfer and local bond lengths and a pronounced structural distortion was observed in α C-doped linear-B BNyne and in γ C-doped linear-B BNyne configurations. When a single C impurity atom was doped in linear-B site, it introduced donor levels near the bottom of the conduction band and thus the structures show n-type semiconductor character. As for C-doped corner-N site BNynes, electronic structure calculation showed p-type semiconductor character. Meanwhile, strong spin splitting phenomenon occurs in β C-doped linear-B BNyne and the spin splitting character originated from the impurity C atom and its first neighboring B atom. However, the other doped configurations are nonmagnetic semiconductor.