Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons
Structures, stabilities, and electronic and magnetic properties of the vacancy and C-doping defects in zigzag 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.
Shaobin Tang Zexing Cao
Department of Chemistry and State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 360015, China
国际会议
武汉
英文
31-37
2010-09-01（万方平台首次上网日期，不代表论文的发表时间）