High-throughput simulation of the configuration and ionisation potential of nitrogen-doped graphene

The electron emission properties of doped graphene nanoflakes can determine their suitability for a range of technological applications. Here we investigate the impact of varying the location of a substitutional nitrogen dopant on the first and second ionisation potentials of graphene nanoflakes. We use a high-throughput simulation engine in conjunction with the density functional tight binding method to calculate the properties of both armchair and zig-zag structure nanoflakes containing 1014 carbon atoms. Our results show that dopant location does affect the ionisation potentials, particularly for the armchair structure, and that there is a natural separation into interior and peripheral regions. A simple statistical analysis indicates that the resolution of electronic emissions can be maximised by restricting the nitrogen dopant to the interior region of the armchair nanoflake.