Modeling the spatial control over point defect spin states via processing variables

Contemporary models that are used to search for solid-state point defects for quantum-information applications tend to focus on the defect’s intrinsic properties rather than the range of conditions in which they will form. In this work, a first-principles based multi-scale device model is used to explore how the conditions (i.e., growth temperature, doping concentration, unintentional impurity concentration) influence the formation of a neutral aluminum vacancy complexed with an oxygen impurity at a neighboring nitrogen site v$Al$-1O$N$ in an Si/Mg:AlN homojunction. Varying the donor (Si) concentration is predicted to lead to the greatest change in both the maximum height and shape of the (v$Al$-1O$N$⁠)$0$ profile. The shape is found to depend on the acceptor (Mg) concentration as well, and a critical ratio between the acceptor and unintentional impurities below which the (v$Al$-1O$N$⁠)$0$ center would not form was identified. A detailed analysis of the electrostatic potential, electric field, and defect chemistry obtained with the model was used to reveal the underlying causes of these changes. These results show the potential of varying processing parameters to manipulate the local electronic structure as a means to control the properties of point defects for quantum-information applications.