Insights into the optoelectronic behaviour of heteroatom doped diamond-shaped graphene quantum dots.

In this study we aim to manipulate the optoelectronic and photoluminescence properties of diamond-shaped graphene quantum dots (DSGQDs) in order to make them suitable for solar cells and photovoltaic devices. Using DFT and performing many-body effects studies, we investigate the impact of N, B, O, P and S heteroatom doping on DSGQDs in three different positions, namely the zigzag edge, the armchair corner and the surface, in order to identify the most appropriate and promising configurations. All the doped GQDs are found to be chemically stable making it possible to realize them experimentally.