Tailoring electronic and magnetic properties of dodecagonal graphene via atom substitution: A DFT study

Abstract

The two-dimensional dodecagonal graphene structure, as a member of the graphene family, exhibits unique geometric and electronic characteristics, making it a promising candidate for applications such as water purification, optoelectronic devices, and toxic gas detection. While the pristine structure is a non-magnetic semiconductor, the introduction of point defects induces magnetism and widens the band gap. Substitutional doping with group IIIA and VA elements leads to the emergence of metallic and magnetic behavior, whereas group IVA dopants preserve the semiconducting and non-magnetic nature.Notably, Fe ($2.00{\mu }_B$) and Co ($1.00{\mu }_B$) doping induce magnetism, whereas Ni doping remains non-magnetic. All calculations were performed using first-principles density functional theory (DFT). This study presents one of the first systematic investigations of the effects of group IIIA–VA and transition metal dopants on dodecagonal graphene, demonstrating the material’s tunable electronic and magnetic properties and highlighting its potential for use in spintronic and nanoelectronic applications.