Oxygen-doped c-BN(110) surface: DFT calculations

Density functional theory calculations have been performed to investigate the structural and electronic properties for both unrelaxed and relaxed cases of oxygen-doped c-BN(110) surface. Oxygen atom has been substituted in a neutral charge state on both the B site (O_B) and the N site (O_N). Defect formation energies, [unrelaxed (E°_f) and relaxed (E_f)], and relaxation energies, E_r, have been calculated. It has been found that substitution O_N is more probable, moreover the O_N causes an inward relaxation of the first neighbor surface B atom.