Electronic structures of graphane sheets with foreign atom substitutions

Using first-principles calculations, we investigate the electronic structures of the recently synthesized hydrogenated graphene, called graphane, with substitutional B, N, P, and Al atoms. We find that both the n-type and p-type substitutions can cause the semiconductor-to-metal transitions in graphane sheets. The substitutional B and Al atoms induce magnetic moments of nearby carbon atoms. Moreover, the B-substituted graphane sheets have the concentration-dependent magnetic properties, while the Al-substituted ones exhibit robust half-metallic behaviors. Our studies demonstrate that the substituted graphane sheets have potential applications in nanoelectronics and spintronics. (C) 2011 American Institute of Physics. [doi:10.1063/1.3574906]