Energetics and structural properties of carbon and oxygen doped hexagonal boron nitride sheets

Date

2011-10-01

Author

Kökten, Hatice
ERKOÇ, ŞAKİR

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Energetics and structural properties of carbon and oxygen doped hexagonal boron nitride sheets have been investigated by performing density functional theory calculations. Substitutional doping model has been considered in the neutral charge state. C and O atoms replaced either B or N site in the system as impurities. A systematic study has been performed to see the effect of cell size on the calculated quantities, such as formation energy, relaxation energy, charge and bond length. It has been found that substitution of O atom on the N site in the hexagonal BN sheet is more favorable.

Subject Keywords

Atomic and Molecular Physics, and Optics, Electronic, Optical and Magnetic Materials, Condensed Matter Physics

URI

https://hdl.handle.net/11511/42384

Collections

Department of Physics, Article