The influence of various impurities on the electronic properties of the n-triangulene graphene nanoflakes

Abstract

The electronic properties of the n-triangulenegraphene nanoflakes (nT-GNFs) are investigated with and without various concentrations of (Si, P, Ge, and As ) impurities in different locations via using DFT methods. Results showed very fascinating results. The 3T-GNFs, 4T-GNFs, 5T-GNFs, and 6T-GNFs have semiconductor behaviors. So, the electronic band gap is depended on the type and site of the impurity. By using the same locations of impurities in all structures, but with different impurity,  the electronic band gap is altered. We detected that all structures became more stable and lower reactive with these impurities in different sites due to the total energy is increased. Also, some of these structures have weak interact with others structures. There are higher energy required to donating/accepting an electron to become cation/anion. In brief, the results shown the  electronic properties of all structures depended on the type and location of the  impurity. Then, we can use these impurities to enhancement  the electronic properties of the nT-GNFs.