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arXiv:2605.31342

Co-optimization of spin coherence and valley splitting in Si/SiGe heterostructures

Peihong Zhang, Xuedong Hu, Saif Ullah, Jason R. Petta

cond-mat.mtrl-sciquant-phSubmitted May 29, 2026• Announced Jun 1, 2026
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Abstract

Single electron spins can be used to encode and process information in semiconductor quantum devices. Progress has been hindered by materials challenges, such as the small energy splitting between low-lying valley states and hyperfine coupling to nuclear spins. Here we use density functional theory to optimize the valley splitting and spin dephasing time in realistic Si/SiGe heterostructures. Reductions in the Si quantum well width generally increase the valley splitting. However, in narrow quantum wells, a larger fraction of the electronic wavefunction resides in the SiGe buffer layers, which increases the hyperfine coupling with spinful $^{73}$Ge. Our work shows that Si/SiGe heterostructures with 3~--~4~nm wide quantum wells and $^{73}$Ge and $^{29}$Si concentrations of 50 ppm should support average valley splittings $E_{v}$~$>$~500~$μ$eV and spin dephasing times $T_2^*$ exceeding 15~$μ$s assuming an effective quantum dot area of 700 nm$^2$. In addition, sharper Si/SiGe interfaces in general result in larger valley splittings and longer spin dephasing times.

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Single electron spins can be used to encode and process information in semiconductor quantum devices. Progress has been hindered by materials challenges, such as the small energy splitting between low-lying valley states and hyperfine coupling to nuclear spins. Here we use density functional theory to optimize the valley splitting and spin dephasing time in realistic Si/SiGe heterostructures. Reductions in the Si quantum well width generally increase the valley splitting. However, in narrow quantum wells, a larger fraction of the electronic wavefunction resides in the SiGe buffer layers, which increases the hyperfine coupling with spinful 73^{73}73Ge. Our work shows that Si/SiGe heterostructures with 3~--4nm wide quantum wells and 73^{73}73Ge and 29^{29}29Si concentrations of 50 ppm should support average valley splittings EvE_{v}Ev​>>>500μμμeV and spin dephasing times T2∗T_2^*T2∗​ exceeding 15μμμs assuming an effective quantum dot area of 700 nm2^22. In addition, sharper Si/SiGe interfaces in general result in larger valley splittings and longer spin dephasing times.
Achieving valley splittings well in excess of the thermal energy of electrons and avoiding valley excitations is essential for the consistent initialization, operation and readout of gate-defined Si spin qubits. In this work, we present a device-level optimization strategy for pushing valley splittings to between 1 and 5 meV, well beyond values reported in nearly all previous theoretical studies. Using device-scale simulations that incorporate atomistic alloy disorder through a 1D tight-binding theory, we demonstrate that our proposed approach yields large valley splittings with a tight distribution across disorder realizations, a key requirement for reproducible qubit performance at scale. The approach rests on an unorthodox Si/SiGe heterostructure design combining a narrow quantum well, a small Ge spike, and a pure-Ge cap. We corroborate these predictions with targeted atomistic density functional theory calculations. These results offer a clear path forward for scalable Si/SiGe spin qubit devices and, if realized experimentally, effectively eliminate valley splitting as an existential problem for large scale SiGe-based quantum processors.
Small and device-dependent valley splittings remain a key challenge for electron spin qubits in silicon (Si), directly limiting qubit fidelity, device uniformity, and the scalability of Si-based quantum processors. In silicon-germanium (SiGe) heterostructures, this problem can be addressed through engineering of the epitaxial layer stack. Several heuristic strategies have been proposed to enhance the energy gap between the two nearly degenerate valley states in strained Si/SiGe quantum wells (QWs), e.g., sharp Si/SiGe interfaces, Ge spikes, or oscillating Ge concentrations within the QW. Here, we develop a systematic variational optimization approach to compute optimal Ge concentration profiles that enhance selected properties of the intervalley coupling matrix element. Our free-shape optimization framework is augmented by realistic technological constraints to ensure feasibility of the resulting epitaxial profiles and is based on an effective-mass envelope-function theory accounting for strain and compositional alloy disorder. Previously proposed heterostructure designs are recovered as special cases of the constrained optimization problem. Our main result is a novel heterostructure design, which we refer to as the "modulated wiggle well", providing both a large deterministic enhancement of the valley splitting and a strong suppression of disorder-induced variability. In addition, this design enables wide electrical tunability of the valley splitting - from approximately 200 μeV200\,μ\text{eV}200μeV to above 1 meV1\,\text{meV}1meV - offering new opportunities for engineering robust and switchable silicon qubits.
Valley excitations are considered one of the biggest challenges for a coherent spin shuttling in Si/SiGe heterostructures. In this work we theoretically investigate the valley dynamics during spin shuttling in a Si/SiGe heterostructure by considering a two-level system given by the two low-lying valley states of the mobile quantum dot. We assume that the electron is initially in the valley ground state and analyze the evolution of this state during shuttling. We find that, depending on the shuttling velocity, the system can be in three distinct regimes. In one of these regimes, the quantum information is preserved even in the presence of the valley excitations, allowing for coherent spin shuttling independently of the shuttling distance. This regime is obtained for a shuttling velocity of tens of m/s, a desired regime where dephasing mechanisms, such as spin-valley hotspots and spatially varying spin splitting, can be suppressed. This result is in accordance with recent experimental work that obtained a high spin shuttling fidelity after a fast and long shuttling. We also propose strategies based on the Partial Landau-Zener model to enhance the valley shuttling fidelity, which was found to be much more efficient than previously proposed strategies based on the standard Landau-Zener model.
While bulk silicon has long been understood to exhibit relatively weak spin-orbit coupling (SOC), confinement of electrons to quantum dots (QDs) at a silicon heterointerface results in significantly larger SOC. This is a concern for electron spin qubit performance, as intravalley and intervalley SOC can significantly perturb the operation of electron spin qubits. While these interactions can be harnessed to drive coherent rotations in a singlet-triplet qubit, coupling to low-lying excited valley states can lead to undesirable spin relaxation when valley splitting is on resonance with the Zeeman energy. In this work, we measure the angular dependence of the interfacial spin-orbit interaction as a function of the direction and magnitude of an applied external magnetic field in SiMOS and Si/SiGe heterostructures, two common material platforms for silicon spin qubits. We construct a physical model that accurately infers intra- and inter-valley SOC physics from fits to the data, allowing for a direct comparison between these two material systems. For the devices measured we find that, while the ggg-factor differences are comparable, the SiMOS QDs exhibit an order of magnitude larger spin-valley coupling than for Si/SiGe. Moreover, we find that the angular dependence of the spin-valley coupling is similar for both devices, with similar magnetic field orientations minimizing the spin-valley coupling. Our work points towards operational schemes for optimizing spin-valley coupling to avoid or exploit this mechanism for qubit operation.
In Si(111) crystals, a strong biaxial tensile strain applied within the (111) plane is considered to shift the lowest energy point of the conduction band from the ΔΔΔ valley to the L valley. Electrons confined in this L valley experience a splitting of their quadruply degenerate energy levels into an undegenerate single-level ground state (L1) and a triply degenerate excited state (L3). The energy of the single-level ground state is sufficiently low relative to the energies of the L3 valley and the ΔΔΔ valley, making it optimal as a two-level system for a qubit. Using deformation potential theory and incorporating quantum effects from electron confinement in the SiGe/Si(111)/SiGe structure, we determine the value of the biaxial tensile strain causing the shift of the conduction band energy minimum from the ΔΔΔ valley to the L valley, along with the corresponding Ge concentration. We also calculate the critical thickness for the plastic relaxation of the Si quantum well under this large biaxial tensile strain and examine the feasibility of realizing it as a SiGe/Si(111)/SiGe heterostructure.
As silicon spin qubit chips are increasing in qubit number and area, methods for the screening of qubit related material parameters become vital. Here we demonstrate the two-dimensional mapping of small variations of the electron g-factor of quantum dots formed in planar Si/SiGe quantum wells with precision better than 10−310^{-3}10−3 and with nanometer lateral resolution. We scan the electron g-factor across a 40 nm ×\times× 400 nm area and observe two g-factors per QD site which obey a striking symmetry and bimodal distribution across the area. These two g-factors relate to valley states of the electron in the quantum dot in agreement with a recent theoretical model. Using conveyor-belt shuttling of entangled electron spin pairs, complementary to the mapping of the local valley-splitting, we map the g-factor. We compare g-factor and valley splitting maps measured on the same device, and extract the complex intervalley coupling parameter along the shuttle trajectories applying a theoretical model of g-factor dependence on intervalley coupling. These maps will allow unprecedented insights into the spin-valley dynamics during qubit manipulation, readout and shuttling and serve as a benchmark for the engineering of Si/SiGe heterostructures for large-scale quantum chips.