Journal
JOURNAL OF MOLECULAR MODELING
Volume 20, Issue 4, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-014-2197-5
Keywords
DFT; h-BN sheet; Oxidation
Categories
Funding
- National Natural Science Foundation of China [21203048]
- Scientific Research Fund of Heilongjiang Provincial Education Department [12531195]
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By performing density functional theory (DFT) calculations, we study the oxidation of monovacancies in hexagonal boron nitride (h-BN) sheet by oxygen molecules. In particular, the changes in structural, electronic, and magnetic properties of defective h-BN sheet are mainly addressed. The results indicate that the local magnetic moments of h-BN sheet would remain intact if its dangling bonds around monovacancy are not fully saturated. In contrast, because the dangling bonds of defective h-BN sheet in the lowest energy configurations are completely saturated, the magnetism of the system is mainly contributed by the adsorbed O-2. Moreover, these oxidized h-BN sheets are converted to semiconductor with various band gaps, which depends on the adsorption site and chemical bonding of O-2 on substrates. Our results may be useful to provide guidance to experimentally study the behavior of h-BN sheet under exposure to the oxygen plasma, which is necessary to estimate its stability in air.
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