Investigation of Electronic Properties of Boron, Nitrogen, an‎d Silicon-Doped Graphene Quantum Dots Using Quantum Mechanical Calculations

6/18/2026 12:00:00 AM

In this study, the effect of doping graphene quantum dots (C96H24) with heteroatoms N, B, an‎d Si on the electronic properties through changes in the energy ban‎dgap has been investigated using density functional theory. The results show that replacing C with all three heteroatoms in the structure of graphene quantum dots reduces the ban‎dgap of the doped graphene quantum dots compared to pure graphene quantum dots. However, doping with N, due to having more electrons in its valence shell compared to C an‎d creating n-type transitions, causes a significant reduction in the ban‎dgap, thus facilitating electron transitions. Although doping graphene quantum dots with B an‎d Si reduces the ban‎dgap compared to the pure type, the changes in both are not significantly different from each other. This can be interpreted as B, with fewer electrons than carbon atoms, creates holes an‎d p-type transitions. On the other han‎d, Si, due to having the same number of electrons as carbon, creates fewer changes in energy levels. Also, the difference in the valence orbitals of Si compared to C (in terms of energy, size, an‎d bonding ability) causes the chemical potential of the Si-doped GQD to decrease slightly. Calculations showed that the B atom can also increase the chemical potential an‎d reactivity, which is due to the ability of the B atom to create changes in the structure of the GQD. Finally, the changes created in GQD after doping with heteroatoms N, B, an‎d Si transform this material into a compound that can be used in various applications such as the fabrication of supercapacitor electrodes

نظريه تابعي چگالي , .نقاط كوانتومي گرافن , آلاييدن هترواتم , پتانسيل شيميايي

Density Functional Theory , Graphene Quantum Dots , Heteroatom Doping , Chemical Potential

safaee-roohollah

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