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Ab Initio Study of Mono-Layer Graphene as an Electronical or Optical Sensor for Detecting B, N, O and F Atoms

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Abstract

Using a first-principles calculation, the electronic and optical properties of graphene with B, N, O and F atom adsorption was studied. For the adatoms studied, distortion of the graphene layer is significant and causes a change in hybridization from sp2 to sp3. Also, it was found that B atom adsorption on graphene is n-type, F and O atoms adsorption on graphene are p-type semiconductor, while N adsorption has a metal behavior. N-absorbed graphene shows a magnetic moment, while B-, O-, and F-absorbed graphene show no magnetic moment. The optical absorption spectra of monolayer graphene have been calculated for the cases of in-plane (E⊥c), out of plane (E||c) and 45° polarization of light to the plane of the graphene layer and have been compared with atom adsorption on graphene. For (E⊥c), it was observed that the graphene was an optical sensor for finding F gas. In (E||c), it is an optical sensor for detecting the B atom in the environment.

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Authors and Affiliations

  1. Plasma Physics Center, Science and Research Branch, Islamic Azad University, Tehran, Iran

    M. Goudarzi & S. S. Parhizgar

  2. Chemistry Department, Faculty of Sciences, Shahid Rajaee Teacher Training University, Tehran, Iran

    J. Beheshtian

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  1. M. Goudarzi
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  2. S. S. Parhizgar
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  3. J. Beheshtian
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Correspondence to S. S. Parhizgar.

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Goudarzi, M., Parhizgar, S.S. & Beheshtian, J. Ab Initio Study of Mono-Layer Graphene as an Electronical or Optical Sensor for Detecting B, N, O and F Atoms. J. Electron. Mater. 48, 4265–4272 (2019). https://doi.org/10.1007/s11664-019-07191-w

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  • DOI: https://doi.org/10.1007/s11664-019-07191-w

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