Abstract

Spin-polarized first-principles calculations were used to study how four peripheral nitrogen configurations around a graphene void—pyridinic, pyridazinic, pyrrolic, and pyrazolic—affect structural stability, charge redistribution, electronic structure, and magnetism. The work compares optimized geometries, defect formation energies, charge-density analyses, spin-resolved band structures, projected densities of states, and magnetic moments, showing that nitrogen topology acts as a defect-chemical switch that can toggle graphene between metallic/near-metallic, semiconducting, and spin-compensated states.

Abstract

Spin-polarized first-principles calculations were used to study how four peripheral nitrogen configurations around a graphene void—pyridinic, pyridazinic, pyrrolic, and pyrazolic—affect structural stability, charge redistribution, electronic structure, and magnetism. The work compares optimized geometries, defect formation energies, charge-density analyses, spin-resolved band structures, projected densities of states, and magnetic moments, showing that nitrogen topology acts as a defect-chemical switch that can toggle graphene between metallic/near-metallic, semiconducting, and spin-compensated states.

Abstract

Spin-polarized first-principles calculations were used to study how four peripheral nitrogen configurations around a graphene void—pyridinic, pyridazinic, pyrrolic, and pyrazolic—affect structural stability, charge redistribution, electronic structure, and magnetism. The work compares optimized geometries, defect formation energies, charge-density analyses, spin-resolved band structures, projected densities of states, and magnetic moments, showing that nitrogen topology acts as a defect-chemical switch that can toggle graphene between metallic/near-metallic, semiconducting, and spin-compensated states.

Abstract

Spin-polarized first-principles calculations were used to study how four peripheral nitrogen configurations around a graphene void—pyridinic, pyridazinic, pyrrolic, and pyrazolic—affect structural stability, charge redistribution, electronic structure, and magnetism. The work compares optimized geometries, defect formation energies, charge-density analyses, spin-resolved band structures, projected densities of states, and magnetic moments, showing that nitrogen topology acts as a defect-chemical switch that can toggle graphene between metallic/near-metallic, semiconducting, and spin-compensated states.