Effective and controlling on the electronic properties of the graphene nanoflakes in the presents various concentrations of the B, N, and O impurities

Abstract

Boron, Nitrogen, and oxygen are a promising route for controlling the electronic properties of the graphene nanoflakes. Difference electronic properties of the pristine GNFs and with various concentrations of B, N, and O impurities are calculated by utilizing DFT method. Result represented that the pristine GNFs has an insulator behavior. However, the electronic band gap is reduced by replacing single C atoms with single B or N or O impurities. In fact, we detected that the electronic properties of single (B or N or O)-doped GNFs depended on these impurities and the location of impurities. So, these impurities is altered the behavior of the GNFs from insulator to semiconductor. By increasing the concentrations of the impurities, we detected that the GNFs is still have semiconductor behavior, but the electronic band gap is increased by increasing the number of C atoms between these impurities. Therefore, there are very interesting results. We found out that the electronic properties are depended on the number of C atoms between these impurities. There Fermi level is shifted up with single impurities. However, it is shifted down with two cases of (2B and 4B)-doped GNFs. For stability, these impurities made the GNFs is more stable and lower reactivate due to the total energy is increased by increasing the number of impurities inside the GNFs, but the opposite thing is happen with two cases of (B, 2B, and 4B)-doped GNFs. In brief, these impurities are altered the behavior of the GNFs from insulator to semiconductor and became more established, which can be utilized in various applications.