Title : Comparison on the effect of adsorption on the structural and electronics properties of graphene doping on hydrogen, nitrogen and boron using DFT
Abstract:
Investigation on the effects of adsorption on the structural and electronic properties of graphene doped with hydrogen, nitrogen, and boron, utilizing density functional theory (DFT) calculations. Different dopants influence the stability, electronic band structure, and conductivity of graphene. It was found that hydrogen doping results in significant modifications to the electronic density of states, enhancing bandgap formation, while nitrogen doping introduces n-type behavior through the creation of localized states. In contrast, boron doping exhibits p-type characteristics, contributing to decreased conductivity. Comparative analysis of these interactions highlights the role of charge transfer and local bonding configurations in modulating the materials’ properties. This work provides insights into the design of graphene-based materials for tailored electronic applications and enhances the understanding of doping mechanisms in two-dimensional materials.
Keywords: Dopant, N-type, P-type Graphene, Band gap and Density of state
