Configuration stability and electronic properties of diamane with boron and nitrogen dopants
Caoping Niu, Jie Zhang, Hanxing Zhang, Jing Zhao, Wenming Xia, Zhi Zeng, Xianlong Wang
Abstract
The structural stability and electronic properties of N-doped and B-N-codoped cubic and hexagonal diamane (single-layer diamond) were investigated based on first-principles methods. The N atom tends to stay in the substitutional site rather than the interstitial site, and the most stable configuration is the structure where the N atom is located at the external substitutional site without H saturation. The B and N atoms codoped in diamane tend to gather to form a covalent bond, where N is saturated by H, since the stability of a lone pair of electrons in N is reduced by the B dopant. Moreover, B and N dopants can adjust the bandgap (0--3.52 eV) and reduce the formation energy (FE) of diamane to promote its synthesis. The formation energies of N-doped diamane are not sensitive to N distributions, and diamane containing a vertical B-N bond has the lowest FE due to the attraction between the N-dopant-induced electron and the B-dopant-induced hole.