Ab initio study of point defects in 2D graphene layer

With a hexagonal (honeycomb) network of mono-layered carbon atoms, graphene has demonstrated outstanding electronic properties. This work describes the impact of deliberately introduced single, double and triple carbon vacancies in grapheme monolayer. In addition, these carbon vacancies were then substituted with gold atoms and their influence on the electronic properties of the two-dimensional (2D) graphene layers was investigated. In this regard, a first principle calculation was performed to examine electronic properties and formation energy of 2D graphene layer by applying density functional theory (DFT). Introduction of such defects appeared to increase the stability of the graphene sheet as confirmed by formation energy calculations. Moreover, decrease of formation energy was noticed to be significant with an increase in the number of defects. Band structure calculations described the shifting of localized states from valance to conduction bands which caused the transformation of semiconducting behavior into metallic one on the filling of carbon vacancies by gold atoms. Comparing this behavior with that of partial density of states (PDOS) it was noted that a lot of states existed in the valance band in the case of C-vacancies yielding charge free region around the vacancy. On the other hand, filling of C-vacancies by gold generated a large number of energy states in the conduction band illustrating the accumulation of charges near gold atom. Width of the peak across the Fermi level indicated the accumulative energy of electron to be almost 0.15eV. These calculated DOS and PDOS demonstrated metallic like behavior of the graphene monolayer with typical defect states.