Computation Investigation on Doped Graphene for Advanced Electronic Structure: A First-Principles Investigation with Indium and Antimony

This study investigates the impact of Indium (In) and Antimony (Sb) doping on the electronic properties of graphene using Density Functional Theory (DFT) for structure optimization calculations. The doping effect was analyzed with dopant concentrations of 0.72% (two dopant atoms) and 2.88% (eight dopant atoms). The results show that doping graphene with In and Sb produces p-type and n-type semiconductors, respectively. As the quantity of dopants increases, graphene transitions from a semimetal to a semiconductor. Specifically, the band gaps for graphene doped with two and eight atoms of In are 0.5451 eV and 0.1443 eV, while those doped with two and eight atoms of Sb are 1.5684 eV and 0.5726 eV, respectively. These findings highlight the potential for customizing the electronic properties of graphene through doping, making it suitable for various electronic applications.