Effect of Nitrogen with Pyridinic Configuration on Magnetic Moments in Graphene Sheets: Density Functional Theory Study

Abstract:

Graphene is an interesting 2D material to research and develop. The applications of graphene are certainly many and promising, one of which is as a semiconductor device. However, in its development as a semiconductor device, this material still has limitations such as having a zero energy band gap. Many methods and research continue to be carried out to overcome these limitations. One method of researching graphene material for its development is to modify the structure of the material. Modifications that can be made are by providing void defects and substitutions in the structure. Through material computational studies with Density Functional Theory (DFT) based calculations, this research analyzes the impact of the presence of Nitrogen with a pyridinic configuration model on modified graphene sheets. Calculations were carried out on a graphene sheet with a supercell size of 4 x 4 x 1, with the Perdew-Burke-Ernzerhof (PBE) function used as Generalized Gradient Approximation (GGA) to complete the correlation and exchange functions. The results obtained successfully provide information that there is an open energy gap and there is information regarding changes in the properties of graphene material to become a magnetic material. The research carried out has an impact on the further development of graphene.

• Periodical: Materials Science Forum (Volume 1152)
• Pages: 31-38
• DOI: https://doi.org/10.4028/p-mrm9Gx
• Online since: June 2025
• Authors: Ari June Wilyanto Tyas Nenohai*, Fathan Muyassar Santana, Retno Asih, Rizal Arifin, Darminto Darminto
• Keywords: DFT, Electronic Properties, Graphene, Magnetic Properties, Pyridinic Nitrogen Configuration

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