DFT study of structural and electronic properties of N-Doped Graphenylene

In this work we have performed density functional theory with the plane-wave basis set to study structural andelectronic properties of N-doped Graphenylene. Our results show like other nanosheets such as graphenenitrogen, it can affect the intrinsic properties of Graphenylene. The most important effect on electronicproperties is the change of direct and narrow band gap. On the other hand, structural properties, like cellparameters modify after nitrogen doping. The results of this research can be considered as promising use ofgraphenylene in electronic device industry. This two dimensional structure and N-doped one show promisingfeatures for the future researches

Keywords:

density functional theory , Graphenylene , plane-wave , Quantum ESPRESSO