Charge Distributions And Electronic Properties Of Boron And Nitrogen-Doped Graphene

The electronic properties of graphene are very important for scientific research, Boron(B) and Nitrogen(N) atoms can be used to change them. Compared with the B or N-doped graphene,the research of the graphene doped with atoms is not detailed.Three different size(4×4?6×4?8×4)zigzag graphenes are choosed in this work, the changes of their structures, charges and electronic properties are researched by the DFT and ABEEM?? model after doped with B and N atoms.By comparing bond distances, there are significant changes near the doping sites before and after the graphene doping with B and N atoms. The bond distance between B and C atoms is longer while the bond distance between C and N atoms is shorter than before, but bond distances away from doping sites are not changed. The influence on graphene is only localized.According to the rules, ABEEM?? grades of the model are defined. Determining the ABEEM?? parameters of B and N-doped graphene, the charge calculated by this method is compard with the HF/STO-3G method. The results show that they have good consistency. After doping with B and N atoms, due to the complementation of B and N atoms, the influence on charges of graphene is only localized. Charges of atoms near the doping sites are clearly changed, but charges of atoms away from the doping sites are substantially unchanged. The changes of atoms near the N doping site are little more than atoms near the B doping site.After the HOMO and LUMO of the graphene clusters with different sizes are researched before and after doping with B and N atoms, the results show that electrons participate in conducting of the graphene clusters are mainly distributed in the upper and lower edges. After the values of energy gaps of different sizes graphene clusters are calculated, as the size increasesed, the value of energy gap is big. There is an effect on DOS after doped with B and N atoms. Only the DOS of some occupy orbitals are changed bigger. The DOS of HOMO and LUMO are not changed. The position of Fermi level is unchanged, so it does not effect the conductive of graphene clusters.