Magnetism and Electronics of Pyridinic and Pyrolic Site in Graphene: A Density Functional Theory Study

Abstract:

Graphene, with its hexagonal arrangement of carbon atoms, exhibits high electrical conductivity and charge carrier mobility due to its zero bandgap. However, its semi-metallic nature limits its application in semiconductor devices. This study explores the modification of graphene’s electronic and magnetic properties by introducing defects and nitrogen substitutions in its crystal structure using spin-polarized density functional theory (DFT). Structural relaxation showed variations in supercell expansion with increasing nitrogen doping. The DFT results revealed that nitrogen substitution in a 4 × 4 × 1 graphene supercell opened an energy gap, and converting graphene into a p-type semiconductor. Additionally, nitrogen doping induced a magnetic transition, with pyridinic and combined pyrolic-pyridinic configurations showing notable spin polarization. These findings highlight the potential of nitrogen-doped graphene for magnetic and electronic applications.

• Periodical: Key Engineering Materials (Volume 1014)
• Pages: 95-103
• DOI: https://doi.org/10.4028/p-8YRqt0
• Online since: June 2025
• Authors: Fathan Muyassar Santana*, Ari June Wilyanto Tyas Nenohai, Rizal Arifin, Retno Asih, Darminto Darminto
• Keywords: Electronic Properties, Graphene, Magnetic Properties, Semi-Conductor

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