Magnetic and electronic properties of fluorographene sheet with foreign atom substitutions

Abstract

The magnetic and electronic properties of fluorographene doped with M (M=B, N, P, Si) atoms are studied by employing the first principles calculation based on the spin-polarized density functional theory. The results show that the fluorographene doped with B (or P) atoms can cause the semiconductor-to-metal transitions and the fluorographene with doped N (or Si) atoms is still the semiconductor; the substitutional B, P, and N atoms induce magnetic moments of adjacent carbon atoms. For Si atoms doped fluorographene sheet, semiconductor properties keep unchanged, but the band gap changes.