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.
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