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

KÖKTEN, HATİCE; ERKOÇ, ŞAKİR

doi:10.1016/j.physe.2011.08.017

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

Atıf İçin Kopyala

KÖKTEN H., ERKOÇ Ş.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, cilt.44, sa.1, ss.215-217, 2011 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 44 Sayı: 1
Basım Tarihi: 2011
Doi Numarası: 10.1016/j.physe.2011.08.017
Dergi Adı: PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.215-217
Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

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. (C) 2011 Elsevier B.V. All rights reserved.