Tuning the Electronic Properties of Carbon-Doped Double-Walled Boron Nitride Nanotubes: Density Functional Theory

This work evaluates the effect of doping on pristine double-walled boron nitride nanotube in different doping positions. We implemented density functional theory to investigate the electronic properties of doped double-walled boron nitride nanotubes. To cover all possible doping positions, ten different doping cases were included. We noticed that the electronic properties of double-walled boron nitride nanotubes crucially depend on doping site, whether the carbon atom replaced the boron or nitrogen atom and the dopant concentration as well. In addition, doping the double-walled boron nitride nanotube creates deformation in the nanotube structure. Such structural deformation as well as inter-wall interaction directly affects the electronic properties of the nanostructure. Different band gap values were obtained in such away insulator-semiconductor phase transition as well as insulator-narrow gap semiconductor phase transition were achieved. For instance, when nitrogen atom replaced by carbon atom in inner wall the obtained band gap values was 0.338 eV, however, when boron atom replaced by carbon atom in inner wall the obtained band gap value was 2.030 eV. Such band gap variations will be suitable for different electronic applications.