Dangling Bonds as Possible Contributors to Charge Noise in Siliconand Silicon−Germanium Quantum Dot Qubits

Spin qubits based on Si and Si_1−xGe_x quantum dot architecturesexhibit among the best coherence times of competing quantum computingtechnologies, yet they still suffer from charge noise that limit their qubit gatefidelities. Identifying the origins of these charge fluctuations is therefore a criticalstep toward improving Si quantum-dot-based qubits. Here, we use hybridfunctional calculations to investigate possible atomistic sources of charge noise, focusing on charge trapping at Si and Ge dangling bonds (DBs). We evaluate therole of global and local environment in the defect levels associated with DBs in Si,Ge, and Si_1−xGex alloys, and consider their trapping and excitation energies withinthe framework of configuration coordinate diagrams. We additionally consider theinfluence of strain and oxidation in charge-trapping energetics by analyzing Si and Ge_Si DBs in SiO₂ and strained Si layers in typical Si_1−xGe_x quantum dot heterostructures. Our results identify that Ge dangling bonds are more problematic charge-trapping centersboth in typical Si_1−xGe_x 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 qubitsand are of general relevance to mitigating possible trap levels in other Si, Ge, and Si_1−xGe_x-based metal-oxide-semiconductor stacksand related devices.