Andrew J. Fisher

Extensive theoretical and experimental work has established high-fidelity electron shuttling in Si/SiGe systems, whereas demonstrations in Si / SiO 2 , also known as silicon metal-oxide-semiconductor (SiMOS), devices remain at an early stage. To help address this, we perform 3D simulations of conveyor-belt charge shuttling in a realistic SiMOS device, building on earlier 2D modeling. We solve the Poisson and time-dependent Schrödinger equations for varying shuttling speeds and gate voltages, focusing on potential pitfalls of typical SiMOS devices such as oxide-interface roughness, gate fabrication imperfections, and charge defects along the transport path. The simulations reveal that for low clavier-gate voltages, the additional oxide screening in multi-layer gate architectures causes conveyor-belt shuttling to collapse to the bucket-brigade mode, inducing considerable orbital excitation in the process. Increasing the confinement restores conveyor-belt operation, which we find to be robust against interface roughness, gate misalignment, and charge defects buried in the oxide. However, our results indicate that defects located at the Si / SiO 2 interface can induce significant orbital excitation. For lower conveyor gate biases, positive defects in the transport channel can even capture passing electrons. Hence we identify key challenges and find operating regimes for reliable charge transport in SiMOS architectures.

The diffuse states in acceptor systems mean they are still largely inaccessible to fully treatments, so the field largely relies on effective-mass theory. However, it has not been clear whether local departures from the cubic symmetry of the bulk semiconductors are important. Here, we present a detailed first-principles study of the central cell corrections for Group III acceptors (B, Al, Ga, and In) in silicon and in particular analyze the noncubic contributions. We simulate an array of nearly isolated acceptors within density functional theory (DFT) and study the resulting band structure of the doped systems. Based on the self-consistent one-electron potentials, we compute central cell corrections for a distorted lattice, where both structures are separately relaxed to the minimum-energy configuration. We find that, although noncubic corrections are substantial close to the acceptor, their influence on the long-range structure of the bound states is minimal because the corrections are localized in a very small range, in contrast with the case of donors in silicon. The corrected states are more localized than the uncorrected ones, so previous estimates of the inter-acceptor distances at which different interactions dominate need to be reduced; our corrections lead to improved agreement with experiment and also allow the different characteristics of different Group III acceptors to be accounted for.

In semiconductor-based quantum technologies, the capability to shuttle charges between components is profoundly enabling. We numerically simulated various “conveyor-belt” shuttling scenarios for simple Si / SiO 2 devices, explicitly modeling the electron's wave function using grid-based split-operator methods and a time-dependent 2D potential (obtained from a Poisson solver). This allowed us to fully characterize the electron loss probability and excitation fraction. Remarkably, with as few as three independent electrodes, the process can remain near-perfectly adiabatic even in the presence of pulse imperfection, nearby charge defects, and Johnson-Nyquist noise. Only a substantial density of charge defects, or defects at “adversarial” locations, can catastrophically disrupt the charge shuttling. While we do not explicitly model the spin or valley degrees of freedom, our results from this charge propagation study support the conclusion that conveyor-belt shuttling is an excellent candidate for providing connectivity in semiconductor quantum devices. Published by the American Physical Society 2025

Spin states in semiconductors provide exceptionally stable and noise-resistant environments for qubits, positioning them as optimal candidates for reliable quantum computing technologies. The proposal to use nuclear and electronic spins of donor atoms in silicon, introduced by Kane in 1998, sparked a new research field focused on the precise positioning of individual impurity atoms for quantum devices, utilising scanning tunnelling microscopy and ion implantation. This roadmap article reviews the advancements in the 25 years since Kane’s proposal, the current challenges, and the future directions in atomic-scale semiconductor device fabrication and measurement. It covers the quest to create a silicon-based quantum computer and expands to include diverse material systems and fabrication techniques, highlighting the potential for a broad range of semiconductor quantum technological applications. Key developments include phosphorus in silicon devices such as single-atom transistors, arrayed few-donor devices, one- and two-qubit gates, three-dimensional architectures, and the development of a toolbox for future quantum integrated circuits. The roadmap also explores new impurity species like arsenic and antimony for enhanced scalability and higher-dimensional spin systems, new chemistry for dopant precursors and lithographic resists, and the potential for germanium-based devices. Emerging methods, such as photon-based lithography and electron beam manipulation, are discussed for their disruptive potential. This roadmap charts the path toward scalable quantum computing and advanced semiconductor quantum technologies, emphasising the critical intersections of experiment, technological development, and theory.

We study a neutral honeycomb array of acceptors in a Group IV semiconductor. Tight-binding exhibits a band gap from different hopping of angular momentum ± 3 2 and ± 1 2 , forming a topological insulator (TI). The hopping is even under separate reversal of spatial and spin motions, unlike spin–orbit coupling. The TI is robust to Coulomb interactions and realistic electronic structure calculations show it survives for a range of spacings and distortions commensurate with the silicon growth surface, but has an instability towards spin density wave formation at large separations.

In this paper, we compute the electronic structure of acceptor clusters in silicon by using three different methods to take into account electron correlations: the full configuration interaction (full CI calculation), the Heitler-London approximation (HL approximation), and the unrestricted Hartree-Fock method (UHF method). We show that both the HL approach and the UHF method are good approximations to the ground state of the full CI calculation for a pair of acceptors and for finite linear chains along [001], [110], and [111]. The total energies for finite linear chains show the formation of a fourfold-degenerate ground state (lying highest in energy), below which there are characteristic low-lying eightfold and fourfold degeneracies, when there is a long (weak) bond at the end of the chain. We present evidence that this is a manifold of topological edge states. We identify a change in the angular momentum composition of the ground state at a critical pattern of bond lengths, and show that it is related to a crossing in the Fock matrix eigenvalues. We also test the symmetry of the self-consistent mean-field UHF solution and compare it to the full CI; the symmetry is broken under almost all the arrangements by the formation of a magnetic state in UHF, and we find further broken symmetries for some particular arrangements related to crossings (or potential crossings) between the Fock-matrix eigenvalues in the [001] direction. We also compute the charge distributions across the acceptors obtained from the eigenvectors of the Fock matrix; we find that, with weak bonds at the chain ends, two holes are localized at either end of the chain while the others have a nearly uniform distribution over the middle; this also implies the existence of the nontrivial edge states. We also apply the UHF method to treat an infinite linear chain with periodic boundary conditions, where the full CI calculation and the HL approximation cannot easily be used. We find the band structures in the UHF approximation, and compute the Zak phases for the occupied Fock-matrix eigenvalues; however, we find they do not correctly predict the topological edge states formed in this interacting system. On the other hand, we find that direct study of the quantum numbers characterizing the edge states, introduced by Turner et al. [ Phys. Rev. B 83, 075102 (2011)], provides a better insight into their topological nature.

We compute the electronic structure of acceptor clusters in silicon by using three methods to include electron correlations: the full configuration interaction, the Heitler-London approximation, and the unrestricted Hartree-Fock method. We show both the HL approach and the UHF method are good approximations to the ground state of the full CI calculation for a pair of acceptors and for finite linear chains. The total energies for finite linear chains show the formation of a 4-fold degenerate ground state when there is a weak bond at the end of the chain, which is shown to be a manifold of topological edge states. We identify a change in the angular momentum composition of the ground state at a critical pattern of bond lengths and show it is related to a crossing in the Fock matrix eigenvalues. We also test the symmetry of the UHF solution and compare it to the full CI; the symmetry is broken under almost all the arrangements by the formation of a magnetic state in UHF, and we find further broken symmetries for some particular arrangements related to crossings or potential crossings between the Fock-matrix eigenvalues. We also compute the charge distributions across the acceptors obtained from the eigenvectors of the Fock matrix: with weak bonds at the chain ends, two holes are localized at either end of the chain while the others have a nearly uniform distribution over the middle; this implies the existence of the non-trivial edge states. We apply the UHF method to treat an infinite linear chain with periodic boundary conditions. We find the band structures in the UHF approximation and compute the Zak phases for the occupied Fock-matrix eigenvalues; we find they do not correctly predict the topological edge states in this interacting system. We find direct study of the quantum numbers characterising the edge states provides a better insight into their topological nature.

In this paper we propose a Rydberg entangling gate scheme which we demonstrate theoretically to have an order-of-magnitude improvement in fidelities and speed over existing cold atom protocols. It requires a large Rabi frequency compared to the interaction strength, which is difficult in cold atoms, but natural in donors in silicon, where it could help overcome the strenuous requirements on atomic precision donor placement and substantial gate tuning, which so far has hampered scaling. Furthermore, the gate operation would be ultrafast, on the order of picoseconds. We calculate multivalley van der Waals, induced electric dipole and total Rydberg interactions for several donor species using the finite-element method and show that they are important even for low-lying excited states. We show that Rydberg gate operation is possible within the lifetime of donor excited states with 99.9% fidelity for the creation of a Bell state in the presence of decoherence.