Abstract: This thesis investigates the electronic structure of gold-doped Graphene using first-principles calculations based on density functional theory (DFT). Employing a plane wave pseudo potential approach, the research applies generalized gradient approximations (GGA) for the exchange-correlation potential. Geometry optimization was included in all calculations to ensure complete structural relaxation, enhancing the robustness of the results. A detailed analysis was conducted to establish convergence concerning kinetic energy cutoff and k-point mesh size. Graphene showed convergence at 30 Ray, allowing for reduced computational costs, and a uniform k-point mesh of 8 × 8 × 1 was used, yielding accurate charge density and a lattice constant of 2.476 Å. Notably, the band structure reveals that two bands intersect at the K-point, indicating unique zero-gap electronic characteristics in both pure and Au-doped Graphene, which exhibit semiconductor behavior with a minimal band gap linked to the gold atom. The density of states (DOS) plot confirms no overlap at the Fermi energy or a band gap between the valence and conduction bands, solidifying grapheme’s semiconducting nature. The band crossing at the Fermi level in the Au-doped Graphene super cell is particularly important, showing that the Fermi level shifts into the conduction band, with a notable DOS peak at the Fermi level indicative of strong interactions between the Au dopant and the Graphene matrix. Consequently, gold doping effectively alters the electronic properties of Graphene, rendering it semi-metallic. These findings contribute significantly to the fields of materials science and electronic applications.Abstract: This thesis investigates the electronic structure of gold-doped Graphene using first-principles calculations based on density functional theory (DFT). Employing a plane wave pseudo potential approach, the research applies generalized gradient approximations (GGA) for the exchange-correlation potential. Geometry optimization was included in all calc...Show More
