The adsorption energy and changes in the structural, electronic, and optical properties of an Al-modified Si-doped single-layer graphene (SLG) structure after hydrogen adsorption were studied using first-principles calculations. The simulation results revealed that the hydrogen adsorption energy of SLG + Si + Al gradually increased to 0.571 eV with an increase in the number of hydrogen molecules. After structural optimization, the C-C bond and the C-Si-C bond angle of SLG + Si + Al regular hexagonal lattice changed within 1.430-1.440 Å and decreased by 29.997°, respectively. In the SLG + Si + Al structure, the resonance of electrons was strengthened, the absorption spectrum of light was enhanced, the width of the absorption peak increased, and electrons absorbed more energy in the transition process.
CITATION STYLE
Zhang, Y., Cui, H., Tian, W., Liu, T., & Wang, Y. (2020). Effect of hydrogen adsorption energy on the electronic and optical properties of Si-modified single-layer graphene with an Al decoration. AIP Advances, 10(4). https://doi.org/10.1063/1.5144622
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