Band Structure Engineering in C-doped Boron-Nitride Atomic-Layer Materials via Interlayer Interaction and Electron Correlation

We study the electronic properties of C-doped hexagonal boron-nitride (h-BN) atomic-layer materials in the framework of the density functional theory for utilizing them as next-generation nanoelectronics device mateirals. It has been shown that the strain effect as well as the curvature effect can modify the electronc band structure of h-BN atomic-layer materials. In the present work we first study the effect of the interlayer interaction in C-doped systems. It is found that, in the case of multiwall BN nanotubes, the ionization energy of the donor state can strongly depend on the radius and the chirality of the system. We next study the effect of multiple C-doping at B and N sites. Interestingly, the electronic structure of the system is found to depend strongly on the relative geometries of C dopants due to the interimpurity interaction and the electron correlation. In the case of C-doped BN nanotubes, these multiple-doping effects, combined with the curvature effect, can give rise to even the metallic electronic structure.