Dangling Bonds as Possible Contributors to Charge Noise in Silicon and Silicon-Germanium Quantum Dot Qubits.

Spin qubits based on Si and SiGe quantum dot architectures exhibit among the best coherence times of competing quantum computing technologies, yet they still suffer from charge noise that limit their qubit gate fidelities. Identifying the origins of these charge fluctuations is therefore a critical step toward improving Si quantum-dot-based qubits. Here, we use hybrid functional calculations to investigate possible atomistic sources of charge noise, focusing on charge trapping at Si and Ge dangling bonds (DBs). We evaluate the role of global and local environment in the defect levels associated with DBs in Si, Ge, and SiGe alloys, and consider their trapping and excitation energies within the framework of configuration coordinate diagrams. We additionally consider the influence of strain and oxidation in charge-trapping energetics by analyzing Si and Ge DBs in SiO and strained Si layers in typical SiGe quantum dot heterostructures. Our results identify that Ge dangling bonds are more problematic charge-trapping centers both in typical SiGe alloys and associated oxidation layers, and they may be exacerbated by compositional inhomogeneities. These results suggest the importance of alloy homogeneity and possible passivation schemes for DBs in Si-based quantum dot qubits and are of general relevance to mitigating possible trap levels in other Si, Ge, and SiGe-based metal-oxide-semiconductor stacks and related devices.