Dataset for "Engineering defect clustering in diamond-based materials for technological applications via quantum mechanical descriptors"

The unique set of extreme physical properties makes diamond an ideal candidate for applications in the energy industry such as in high-power and high-frequency electronics as well as in electrochemistry and photovoltaics. Furthermore, dopant-vacancy complexes in diamond can be exploited for further development of quantum computers, single-photon emitters, high-precision magnetic field sensing and nanophotonic devices. While certain dopant-vacancy complexes are well-studied, studies of other dopant/vacancy clusters are focused mostly on defect detection while investigations on how to tune their electronic and optical properties for specific applications is mostly omitted. To this aim, we attempted to reveal coupled structural-electronic features and their effect on the band gap of such defects through first principle calculations. We investigated four different defect types: a) dopant-vacancy complexes (X-V), b) two dopants as nearest neighbours (X-X), c) two dopants separated by one carbon atom (X-C-X) and d) two dopants separated by a vacancy (X-V-X). For each of these configurations, we considered Al, B, N, P and Si as dopant atoms. This dataset contains input files needed to reproduce every ground state geometry used in our study.