The effects of nitrogenNitrogen dopingPentagraphene on the optical and electronic properties of penta-graphene (PG) using first-principles calculations under the meta-generalized gradient approximation. Results showed that with less than 4% doping concentration of nitrogenNitrogen with variation in locality, mid-gap states were added to the electronic state leading to a shift of the Fermi energy towards the valence band as shown in the band structure calculation. The peaks for Penta- graphene’s quantum capacitance and excess charge are generally higher compared to graphene. The dielectricDielectrics function, absorption spectrum, and energy loss function have been calculated for light polarization perpendicular to the plane of the PG sheets and compared with the properties of single-layer graphene. The calculated dielectricDielectrics functions and energy-loss spectra are in good agreement with the previous literature for pure graphene. Peaks in the dielectricDielectrics function of graphene can be found among the peaks of PG systems which have more peaks than graphene. It has been found that N doping does not significantly affect the peaks of the imaginary component of the dielectricDielectrics function of PG systems. However, there is an increase in the absorption spectrum for the terahertz range of the PG systems when nitrogenNitrogen is introduced. The results can be used to tailor the quantum capacitance of supercapacitors, and the optical properties of penta-graphene in the visible region. These materials can be used as organic light-emitting diodes, electrodes, and metamaterialMetamaterial.

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Meta GGA Calculations of the Optical and Electronic Properties of Pristine and N-doped Pentagraphene

  • Al Rey Villagracia,
  • Hui Lin Ong

摘要

The effects of nitrogenNitrogen dopingPentagraphene on the optical and electronic properties of penta-graphene (PG) using first-principles calculations under the meta-generalized gradient approximation. Results showed that with less than 4% doping concentration of nitrogenNitrogen with variation in locality, mid-gap states were added to the electronic state leading to a shift of the Fermi energy towards the valence band as shown in the band structure calculation. The peaks for Penta- graphene’s quantum capacitance and excess charge are generally higher compared to graphene. The dielectricDielectrics function, absorption spectrum, and energy loss function have been calculated for light polarization perpendicular to the plane of the PG sheets and compared with the properties of single-layer graphene. The calculated dielectricDielectrics functions and energy-loss spectra are in good agreement with the previous literature for pure graphene. Peaks in the dielectricDielectrics function of graphene can be found among the peaks of PG systems which have more peaks than graphene. It has been found that N doping does not significantly affect the peaks of the imaginary component of the dielectricDielectrics function of PG systems. However, there is an increase in the absorption spectrum for the terahertz range of the PG systems when nitrogenNitrogen is introduced. The results can be used to tailor the quantum capacitance of supercapacitors, and the optical properties of penta-graphene in the visible region. These materials can be used as organic light-emitting diodes, electrodes, and metamaterialMetamaterial.