(544d) Atomistic Simulation of Defect Formation for Quantum Information Science Applications

Defects in diamond or silicon carbide (SiC) are key material features of emerging quantum information science (QIS) applications. SiC is particularly attractive because of its ease of growth and microfabrication and integrability to existing optoelectronic devices. Its vacancy defects are potentially capable of hosting optically-active electronic spin qubits with long coherence times even at room temperature, providing the basis for quantum-based technologies. However, there is currently a limited understanding in how to reliably create the vacancy defects needed to host spin qubits. Here, we have developed a novel computational modeling approach to understand the connection among atomistic structure, material processing conditions, and electronic properties of vacancy defects in SiC. We apply advanced simulations techniques such as ab initio and classical molecular dynamics methods and validate our model findings with thermal annealing and photoluminescence experiments. We then go on to present molecular-level physical insights into how multiple vacancy defects are created, interact, and migrate within SiC to derive design rules for robustly constructing defects in scalable quantum materials.