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


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KÖKTEN H. , ERKOÇ Ş.

11th Europhysical Conference on Defects in Insulating Materials (EURODIM), Pecs, Hungary, 12 - 16 July 2010, vol.15 identifier

Abstract

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(o)) 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.