NV-Diam – Prospective investigation of NV-center optical properties in diamane by means of large-scale GW+BSE calculations

Research project selected under the 2022 call for proposals

A materials-platform-source capable of single-photon emission (SPE) is needed to create photonic qubits for quantum information processing. As compared to solid-state systems previously investigated, 2D semiconductors are potentially better candidates for hosting SPE since the photon’s extraction is easier, the defects states are supposedly more isolated from the band edges, the effective defect Bohr radius is smaller, and high radiative rate and oscillator strength of the optical transition between defect electronic levels are expected. In this respect, negatively charged Nitrogen-vacancy (NV-) centers in diamane, a hydrogenated derivative of few-layer graphene, is a promising system. We aim at investigating theoretically the electronic structure, the spin and optical properties of NV centers in various hydrogenated graphene models, by means of GW methods completed by the solvation of Bethe-Salpeter equation to yield excitonic properties.