ANALYSIS OF THE EFFECT OF NITROGEN ATOM DOPING ON THE ELECTRONIC AND MAGNETIC PROPERTIES OF GRAPHENE: DENSITY FUNCTIONAL THEORY STUDY

• Main Author: Bhekti Yutomo, Erik
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/52006
• Institution: Institut Teknologi Bandung

Nitrogen atom doping is an effective way to modify the electronic and magnetic properties of graphene. In the graphene lattice, nitrogen can form three types of bond formations, i.e., graphitic, pyridinic and pyrrolic. In this study, the analysis of the effect of dopant concentration in each type of bond formation on the electronic and magnetic properties of graphene was carried out using the Density Functional Theory (DFT) method. Based on the calculation of electronic properties, graphitic bonds formation makes graphene metal with n-type conductivity. Besides, a band gap like structure is formed with a width of 0.207 eV at a dopant concentration of 3.125% and continues to widen until it reaches 0.583 eV at a dopant concentration of 9.375%. Based on the calculation of magnetic properties, graphitic bonds formation makes graphene nonmagnetic, and the increase in dopant concentration does not change this property. Based on the calculation of electronic properties, the formation of pyridinic bonds makes graphene metal with p-type conductivity. Besides, a bandgap like structure is formed with a width of 0.408 eV at a dopant concentration of 3.225% and continues to widen until it reaches 0.638 eV at a dopant concentration of 9.677%. Based on magnetic properties calculations, the formation of pyridinic bonds makes graphene paramagnetic. Increasing the dopant concentration causes the total magnetic moment of the system to increase. The most significant magnetic moment is owned by the model with a dopant concentration of 9.677% with a value of 0.400 µB. The formation of pyrrolic bonds makes graphene metallic with p-type conductivity. Based on calculations of magnetic properties, the formation of pyrrolic bonds makes graphene ferromagnetic. Increasing the dopant concentration causes the total magnetic moment of the system to increase. The most significant magnetic moment is owned by the model with a dopant concentration of 3.125% with a value of 1.740 µB.