Thermodynamics and structural distortions of SiC inclusion in silicon

Neutral divacancy defects in silicon carbide (SiC) have been identified as a promising qubit for quantum information science. SiC divacancy defects enable high-fidelity spin initialization, manipulation, and single-shot readout via spin-to-charge conversion. Notably, the electronic structure is similar to that of nitrogen vacancies in diamond, and they are optically addressable, exhibiting long spin coherence times.[JW1] Additionally, SiC is a widely used material in the semiconductor industry, with materials readily available. These defects must be integrated with electronics through other materials to fully realize this material as a quantum sensing and communication platform. Embedding SiC nanocrystals into a silicon matrix potentially enables the seamless integration of spin-based quantum devices with traditional silicon technology platforms. However, the interfaces in these systems have not been characterized in detail and are thus poorly understood. Utilizing classical molecular dynamics simulations coupled with advanced sampling techniques, we investigate how SiC nanoparticles distort the interface of the surrounding silicon matrix and how this influences preferred nanoparticle orientations, ultimately affecting their electronic properties.