ABSTRACT
It 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.
Funding
This work is supported by the national natural science foundation of China (Program No.61306009), the Science and Technology Star Project of Shaanxi Province (2013KJXX-24) and the Northwest University Doctorate Dissertation of Excellence Funds (YYB17021).