First-principle analysis of the electronic and optical properties of boron and nitrogen doped carbon mono-layer graphenes

Abstract Based on first-principles calculations, we explored the electronic and optical characteristics of undoped and doped graphene sheets with boron (B) and nitrogen (N) atoms. We carried out our calculations with a full-potential linearized augmented plane wave scheme based on density function theory. The valuable features such as, the band structure, density of states, and optical absorption are computed to explore the role of substitution by B and N atoms in graphene systems. Interestingly, the band structure calculations illustrate that the substitution of B atoms in graphene monolayers shifts the Dirac point upward to the Femi level; the substitution of N atoms has an opposite effect. Upon the doping with nitrogen or boron, n-type or p-type semiconducting would be obtained. Our results are in consensus with the available previous theoretical and experimental determinations. The optical absorption spectra are found to vary dramatically with doping concentration and the supercell size of graphene. Importantly, it is plausible to tailor the electronic properties of doped graphene sheets and attain reasonable results for various electronic nanodevice applications. This characteristic is due to the exceptional electronic structure and unique properties of two-dimensional graphene.