Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons
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Structures, stabilities, and electronic and magnetic properties of the vacancy and C-doping defects in zig-zag boron nitride nanoribbons (ZBNNRs) were investigated by the spin-polarized density functional calculations. The present results reveal that the formation of the single boron or nitrogen vacancy defect by removing one boron or nitrogen atom in the vicinity of the boron edge is more favorable energetically than other sites. The substitution of carbon for boron and nitrogen atoms is relatively facile in the boron and nitrogen edges, respectively. These defects can induce spontaneous magnetization and manipulate the electronic and magnetic properties of ZBNNRs. The effect of the boron vacancy on the electronic and magnetic properties shows remarkable dependences of the defect site and density, quite different from the cases of the nitrogen vacancy and C-doping defects. (C) 2010 Elsevier B.V. All rights reserved.
CitationCOMPUTATIONAL MATERIALS SCIENCE，2010，48（3）：648-654