A Density Functional Theory Study on Graphene Triple Doped with Ga, Ge, P, Si, and Al

Abstract

The basic properties of graphene surfaces doped with Ga, Ge, P, Si, and Al were investigated using DFT (density functional theory). The structural, electrical, chemical and optical properties obtained by doping three elements onto the graphene structures modeled as a single layer were obtained in quantum chemical calculations with the WB97XD/6-31G(d,p) method. The HOMO-LUMO gap value, which expresses its chemical hardness, has decreased in the graphene structures doped with Ga-Ga-Ga, Ge-Ge-Ge, P-P-P, Si-Si-Si, and Al-Al-Al. Increased rigidity in doped graphene structures, increased movement of the system towards a more stable configuration, higher stability of the electronic structure, high chemical reactivity, high chemical potential, low electronegativity value, and high electrical conductivity. Increasing properties of element-doped graphene structures have predicted the structure's use in electronic devices such as transistors, energy storage devices, conductors, and sensors.