Azot katkılı çift katmanlı grafen ile desteklenmiş metal nanokümelerinin elektronik ve optik özelliklerinin hesaplamalı incelenmesi

Graphene has attracted great interest in the last few years owing to its extraordinary properties with potential applications like nanoelectronics, batteries, and hydrogen storage. To investigate electronic and optical beaviours of some rare metal nanoclusters supported between bilayer graphene sheets, ab initio first principle Density Functional Theory (DFT) calculations were performed on Tungsten, Rhenium and Osmium nanoclusters and metal oxides of these transition metal structres supported between graphene layers. All of the first-principles DFT calculations were performed by using generalized gradient approximation (GGA) for the exchange–correlation interactions with BPW91 basis set for DFT with linear combination of atomic orbitals. The optimized geometries of metal and metal oxide inserted bilayer graphene structures were then analysed for investigation of electronic and optical properties with the change of nitrogen atom doping on graphene layers. It was concluded that the electronic and optical properties of metal inserted bilayer graphene structures are affected by the type of dopant and metal as a result of charge ransfer. Nitrogen doped graphene systems showed change in local density as a result of charge transfer due to its extra one electron. Intercalation of transition metal atoms lead to narrowing the band gap with an increase in conductor character. The data presented with this study can be used for further catalytic studies and guide the experimental studies.