Electronic Properties of Doped Graphene Nanoribbon and the Electron Distribution Contours: A DFT Study

摘要

Graphene nanoribbons are primary components in the advance of graphene nanoelectronics. Consequently, there are a significant progress in the numerous fabrication of this material. Furthermore, many other supreme characteristics, whole make it quite attractive for many applications. In the present research, it is illustrated the electronic properties of grapheme nanoribbons with and without of impurity. These properties depend critically on a number and type of impurity are founded in the ribbon (the width and the nature of the ribbon edge are constants). All the computations have been achieved by the density functional theory within the 6-31G basis set B3LYP level throughout Gaussian 09 software. Finally, we calculate electronic properties for paradigms such as geometrical structure, HOMO, LUMO, energy gap, ionization potential, electron affinity, as well as electronegativity, hardness, softness, dipole moment and finally the polarizability. Herein, the both 8Al-GNR and 8P-GNR are the highest reactivity structures among all specimens because they have the highest values of average polarizabilitiy (1046.008 and 1035.1623 a.u.) respectively. Consequently, the high values of polarizibility show that the paradigm has very useful linear and nonlinear optical implementation. Interestingly, the band gap was computed of pure GNRs and found equal to 0.51 eV. Whereas, the value of doping in GNR can be noted that the band gaps is sometimes shrinks and other times expands. This values are limited between 0.285 to 1.158 eV) for paradigms 2Al-GNR and 4P-GNR respectively. Finally, the band gaps cover a wide range of values and thus allows it to be used widespread in electronic applications.