Electronic Structure of Chromium Ion Color Centers in hBN Thin Layers

The emergent second quantum revolution is changing the technological and scientific world. The search for novel single photon emitters (SPE) that can operate at room temperature and have a high quantum yield is ongoing research in many fields. Point defect in 2D materials is a promising platform for designing room-temperature color centers. Thin layered hBN is a wide band gap semiconductor and is a perfect candidate for hosting point defects that will serve as a color center. SPEs in hBN were realized mostly based on nitrogen and boron vacancies, or by implantation of carbon atoms. However, their atomic structure as point defects in hBN is still under debate. Here we propose to design a novel SPE, achieved by chromium implantation in hBN, to create Cr color centers.<br/>In this work, we will present state of the art electronic structure calculations beyond mean field theories to incorporate correlation effects which are extremely important in such complicated systems.<br/>This work is a theoretical and experimental collaboration that aims to understand the atomic structure and chemical composition of Cr color centers in hBN for various experimental conditions such as annealing and applying strain on the structure.<br/>Combining these simulations with experimental measurements will allow us to correlate the defect's atomic structure with its optical measurements. This can lead to designing Cr color centers in hBN by ion implementation, and engineering efficient SPEs by manipulating their optical and magnetic properties using external perturbations for quantum information, sensing, and communication applications.