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Structural and electronic properties of carbon-doped c-BN(110) surface

2009-12-15
Kökten, Hatice
ERKOÇ, ŞAKİR
The structural and electronic properties of a substitutional C atom in a neutral charge state on both the B and N site of the c-BN(110) surface have been investigated from a theoretical point of view using density functional theory. The impurity formation energies [unrelaxed (E(f)(0)) and relaxed (E(f))] are reported for the first time for the c-BN(110) surface.