Document Type : Original Article

Authors

• Babak Minaie ¹
• Reza Kalami ¹
• José Moreira de Sousa ²

¹ School of Physics, Damghan University, Damghan, Iran

² Instituto Federal de Educação, Ciência e Tecnologia do Piauí – IFPI, Primavera, São Raimundo Nonato, 64770-000, Piauí, Brazil

Abstract

In this study, we systematically investigate the effects of doping single-layer graphene with a broad range of chemical elements on its electronic band structure using density functional theory (DFT) within the generalized gradient approximation (GGA) pseudopotential framework. We substitute carbon atoms in the graphene lattice with 55 different elements spanning alkali metals, alkaline earth metals, transition metals, rare earth elements, semimetals, nonmetals, halogens, and noble gases. Due to the diversity of effects observed, the analysis focuses on selected representative dopants that exhibit distinct modifications of electronic properties and band gap behavior. Our results show that while pristine graphene is gapless and exhibits semi-metallic behavior, doping with specific elements—such as hydrogen and certain transition metals—can induce significant changes including band gap opening and transitions to conductive or semiconducting states. These findings highlight the powerful tunability of graphene’s electronic properties via element-specific doping, offering promising routes for engineering graphene-based materials in next-generation nanoelectronic devices.

Graphical Abstract

Keywords

• Density Functional Theory
• Graphene
• Doped Graphene
• Band Gap Engineering
• GGA Pseudopotentials