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

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2010-07-16

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Kökten, Hatice

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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.

Subject Keywords

Ab-initio calculation, İmpurities, Boron, Carbon, Optical-properties, Electronic-properties

URI

https://hdl.handle.net/11511/40721

DOI

https://doi.org/10.1088/1757-899x/15/1/012075

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Department of Physics, Conference / Seminar

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Citation Formats

H. Kökten, “Oxygen-doped c-BN(110) surface: DFT calculations,” 2010, vol. 15, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/40721.