Effect of hydrogen adsorption energy on the electronic and optical properties of Si-modified single-layer graphene with an Al decoration

Abstract

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.