Structures, stabilities, and electronic and magnetic properties of the vacancy and C-doping defects in zig-zag boron nitride nanoribbons were investigated by the spin-polarized density functional calculations. The present results revealed 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 was more favourable energetically than other sites. The substitution of carbon for boron and nitrogen atoms was relatively facile in the boron and nitrogen edges, respectively. These defects could induce spontaneous magnetization and manipulate the electronic and magnetic properties of zig-zag boron nitride nanoribbons. The effect of the boron vacancy on the electronic and magnetic properties showed remarkable dependences of the defect site and density, quite different from the cases of the nitrogen vacancy and C-doping defects.

Theoretical Study of Stabilities and Electronic Properties of the Vacancy and Carbon-Doping Defects in Zig-Zag Boron Nitride Nanoribbons. S.Tang, Z.Cao: Computational Materials Science, 2010, 48[3], 648-54