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The spin-Hall effect underpins some of the most active topics in modern physics, including spin torques and the inverse spin-Hall effect, yet it lacks a proper theoretical description. This makes it difficult to differentiate the SHE from other mechanisms, as well as differentiate band structure and disorder contributions. Here, by exploiting recent analytical breakthroughs in the understanding of the intrinsic spin-Hall effect, we devise a density functional theory method for evaluating the conserved (proper) spin current in a generic system. Spin non-conservation makes the conventional spin current physically meaningless, while the conserved spin current has been challenging to evaluate since it involves the position operator between Bloch bands. The novel method we introduce here can handle band structures with arbitrary degeneracies and incorporates all matrix elements of the position operator, including the notoriously challenging diagonal elements, which are associated with Fermi surface, group velocity, and dipolar effects but often diverge if not treated correctly. We apply this method to the most important classes of spin-Hall materials: topological insulators, 2D quantum spin-Hall insulators, non-collinear antiferromagnets, and strongly spin-orbit coupled metals. We demonstrate that the torque dipole systematically suppresses contributions to the conventional spin current such that, the proper spin current is generally smaller in magnitude and often has a different sign. Remarkably, its energy-dependence is relatively flat and featureless, and its magnitude is comparable in all classes of materials studied. These findings will guide the experiment in characterizing charge-to-spin interconversion in spintronic and orbitronic devices. We also discuss briefly a potential generalisation of the method to calculate extrinsic spin currents generated by disorder scattering.

While traditionally considered a deleterious effect in quantum dot spin qubits, the spin-orbit interaction is recently being revisited as it allows for rapid coherent control by on-chip AC electric fields. For electrons in bulk silicon, SOC is intrinsically weak, however, it can be enhanced at surfaces and interfaces, or through atomic placement. Here we show that the strength of the spin-orbit coupling can be locally enhanced by more than two orders of magnitude in the manybody wave functions of multi-donor quantum dots compared to a single donor, reaching strengths so far only reported for holes or two-donor system with certain symmetry. Our findings may provide a pathway towards all-electrical control of donor-bound spins in silicon using electric dipole spin resonance (EDSR).

Spins confined to point defects in atomically-thin semiconductors constitute well-defined atomic-scale quantum systems that are being explored as single photon emitters and spin qubits. Here, we investigate the in-gap electronic structure of individual sulphur vacancies in molybdenum disulphide (MoS2) monolayers using resonant tunneling scanning probe spectroscopy in the Coulomb blockade regime. Spectroscopic mapping of defect wavefunctions reveals an interplay of local symmetry breaking by a charge-state dependent Jahn-Teller lattice distortion that, when combined with strong (~100 meV) spin-orbit coupling, leads to a locking of an unpaired spin-1/2 magnetic moment to the lattice at low temperature, susceptible to lattice strain. Our results provide new insights into spin and electronic structure of vacancy induced in-gap states towards their application as electrically and optically addressable quantum systems.

Quantum processors based on integrated nanoscale silicon spin qubits are a promising platform for highly scalable quantum computation. Current CMOS spin qubit processors consist of dense gate arrays to define the quantum dots, making them susceptible to crosstalk from capacitive coupling between a dot and its neighbouring gates. Small but sizeable spin-orbit interactions can transfer this electrostatic crosstalk to the spin g-factors, creating a dependence of the Larmor frequency on the electric field created by gate electrodes positioned even tens of nanometers apart. By studying the Stark shift from tens of spin qubits measured in nine different CMOS devices, we developed a theoretical frawework that explains how electric fields couple to the spin of the electrons in increasingly complex arrays, including those electric fluctuations that limit qubit dephasing times $T_2^*$. The results will aid in the design of robust strategies to scale CMOS quantum technology., Comment: 9 pages, 4 figures

Atomic engineering in a solid-state material has the potential to functionalize the host with novel phenomena. STM-based lithographic techniques have enabled the placement of individual phosphorus atoms at selective lattice sites of silicon with atomic precision. Here, we show that by placing four phosphorus donors spaced 10-15 nm apart from their neighbours in a linear chain, it is possible to realize coherent spin coupling between the end dopants of the chain, analogous to the superexchange interaction in magnetic materials. Since phosphorus atoms are a promising building block of a silicon quantum computer, this enables spin coupling between their bound electrons beyond nearest neighbours, allowing the qubits to be spaced out by 30-45 nm. The added flexibility in architecture brought about by this long-range coupling not only reduces gate densities but can also reduce correlated noise between qubits from local noise sources that are detrimental to error correction codes. We base our calculations on a full configuration interaction technique in the atomistic tight-binding basis, solving the 4-electron problem exactly, over a domain of a million silicon atoms. Our calculations show that superexchange can be tuned electrically through gate voltages where it is less sensitive to charge noise and donor placement errors.

Spins confined to atomically-thin semiconductors are being actively explored as quantum information carriers. In transition metal dichalcogenides (TMDCs), the hexagonal crystal lattice gives rise to an additional valley degree of freedom with spin-valley locking and potentially enhanced spin life- and coherence times. However, realizing well-separated single-particle levels, and achieving transparent electrical contact to address them has remained challenging. Here, we report well-defined spin states in a few-layer MoS$ _2$ transistor, characterized with a spectral resolution of $\sim{50~\mu}$eV at ${T_\textrm{el} = 150}$~mK. Ground state magnetospectroscopy confirms a finite Berry-curvature induced coupling of spin and valley, reflected in a pronounced Zeeman anisotropy, with a large out-of-plane $g$-factor of ${g_\perp \simeq 8}$. A finite in-plane $g$-factor (${g_\parallel \simeq 0.55-0.8}$) allows us to quantify spin-valley locking and estimate the spin-orbit splitting ${2\Delta_{\rm SO} \sim 100~\mu}$eV. The demonstration of spin-valley locking is an important milestone towards realizing spin-valley quantum bits., Comment: 7 pages, 3 figures

Nonreciprocal gyrotropic materials have attracted significant interest recently in material physics, nanophotonics, and topological physics. Most of the well-known nonreciprocal materials, however, only show nonreciprocity under a strong external magnetic field and within a small segment of the electromagnetic spectrum. Here, through first-principles density functional theory calculations, we show that due to strong spin-orbit coupling manganese-bismuth (MnBi) exhibits nonreciprocity without any external magnetic field and a large gyrotropy in a broadband long-wavelength infrared regime (LWIR). Further, we design a multi-layer structure based on MnBi to obtain a maximum degree of spin-polarized thermal emission at 7 $\mu$m. The connection established here between large gyrotropy and the spin-polarized thermal emission points to a potential use of MnBi to develop spin-controlled thermal photonics platforms.

Spins of electrons in CMOS quantum dots combine exquisite quantum properties and scalable fabrication. In the age of quantum technology, however, the metrics that crowned Si/SiO2 as the microelectronics standard need to be reassessed with respect to their impact upon qubit performance. We chart the spin qubit variability due to the unavoidable atomic-scale roughness of the Si/SiO$_2$ interface, compiling experiments in 12 devices, and developing theoretical tools to analyse these results. Atomistic tight binding and path integral Monte Carlo methods are adapted for describing fluctuations in devices with millions of atoms by directly analysing their wavefunctions and electron paths instead of their energy spectra. We correlate the effect of roughness with the variability in qubit position, deformation, valley splitting, valley phase, spin-orbit coupling and exchange coupling. These variabilities are found to be bounded and lie within the tolerances for scalable architectures for quantum computing as long as robust control methods are incorporated., Comment: 20 pages, 8 figures

Silicon/silicon-germanium heterostructures have many important advantages for hosting spin qubits. However, controlling the valley splitting (the energy splitting between the two low-lying conduction-band valleys) remains a critical challenge for ensuring qubit reliability. Broad distributions of valley splittings are commonplace, even among quantum dots formed on the same chip. In this work, we theoretically explore the interplay between quantum-well imperfections that suppress the valley splitting and cause variability, such as broadened interfaces and atomic steps at the interface, while self-consistently accounting for germanium concentration fluctuations. We consider both conventional and unconventional approaches for controlling the valley splitting, and present concrete strategies for implementing them. Our results provide a clear path for achieving qubit uniformity in a scalable silicon quantum computer., Comment: 35 pages, 22 figures

High-fidelity quantum gate operations are essential for achieving scalable quantum circuits. In spin qubit quantum computing systems, metallic gates and antennas which are necessary for qubit operation, initialization, and readout, also cause detriments by enhancing fluctuations of electromagnetic fields. Therefore evanescent wave Johnson noise (EWJN) caused by thermal and vacuum fluctuations becomes an important unmitigated noise, which induces the decay of spin qubits and limits the quantum gate operation fidelity. Here, we first develop a quantum electrodynamics theory of EWJN. Then we propose a numerical technique based on volume integral equations to quantify EWJN strength in the vicinity of nanofabricated metallic gates with arbitrary geometry. We study the limits to two spin-qubit gate fidelity from EWJN-induced relaxation processes in two experimentally relevant quantum computing platforms: (a) silicon quantum dot system and (b) NV centers in diamond. Finally, we introduce the Lindbladian engineering method to optimize the control pulse sequence design and show its enhanced performance over Hamiltonian engineering in mitigating the influence of thermal and vacuum fluctuations. Our work leverages advances in computational electromagnetics, fluctuational electrodynamics and open quantum systems to suppress the effects of thermal and vacuum fluctuations and reach the limits of two-spin-qubit gate fidelity., Comment: 24 pages, 12 figures

Multi-donor quantum dots have been at the forefront of recent progress in Si-based quantum computation. Among them, $2P:1P$ qubits have a built-in dipole moment, enabling all-electrical spin operation via hyperfine mediated electron dipole spin resonance (EDSR). The development of all-electrical multi-donor dot qubits requires a full understanding of their EDSR and coherence properties, incorporating multi-valley nature of their ground state. Here, by introducing a variational effective mass wave-function, we examine the impact of qubit geometry and nearby charge defects on the electrical operation and coherence of $2P:1P$ qubits. We report four outcomes: (i) The difference in the hyperfine interaction between the $2P$ and $1P$ sites enables fast EDSR, with $T_\pi \sim 10-50$ ns and a Rabi ratio $ (T_1/T_\pi) \sim 10^6$. We analyse qubits with the $2P:1P$ axis aligned along the [100], [110] and [111] crystal axes, finding that the fastest EDSR time $T_\pi$ occurs when the $2P:1P$ axis is $\parallel$[111], while the best Rabi ratio occurs when it is $\parallel$ [100]. This difference is attributed to the difference in the wave function overlap between $2P$ and $1P$ for different geometries. In contrast, the choice of $2P$ axis has no visible impact on qubit operation. (ii) Sensitivity to random telegraph noise due to nearby charge defects depends strongly on the location of the nearby defects with respect to the qubit. For certain orientations of defects random telegraph noise has an appreciable effect both on detuning and $2P-1P$ tunneling, with the latter inducing gate errors. (iii) The qubit is robust against $1/f$ noise provided it is operated away from the charge anticrossing. (iv) Entanglement via exchange is several orders of magnitude faster than dipole-dipole coupling. These findings pave the way towards fast, low-power, coherent and scalable donor dot-based quantum computing., Comment: 23 pages, 6 figures

Large-scale arrays of quantum-dot spin qubits in Si/SiGe quantum wells require large or tunable energy splittings of the valley states associated with degenerate conduction band minima. Existing proposals to deterministically enhance the valley splitting rely on sharp interfaces or modifications in the quantum well barriers that can be difficult to grow. Here, we propose and demonstrate a new heterostructure, the "Wiggle Well," whose key feature is Ge concentration oscillations inside the quantum well. Experimentally, we show that placing Ge in the quantum well does not significantly impact our ability to form and manipulate single-electron quantum dots. We further observe large and widely tunable valley splittings, from 54 to 239 ueV. Tight-binding calculations, and the tunability of the valley splitting, indicate that these results can mainly be attributed to random concentration fluctuations that are amplified by the presence of Ge alloy in the heterostructure, as opposed to a deterministic enhancement due to the concentration oscillations. Quantitative predictions for several other heterostructures point to the Wiggle Well as a robust method for reliably enhancing the valley splitting in future qubit devices., Comment: Main text and supplemental information, 11 pages, 7 figures

Electron spins in Si/SiGe quantum wells suffer from nearly degenerate conduction band valleys, which compete with the spin degree of freedom in the formation of qubits. Despite attempts to enhance the valley energy splitting deterministically, by engineering a sharp interface, valley splitting fluctuations remain a serious problem for qubit uniformity, needed to scale up to large quantum processors. Here, we elucidate and statistically predict the valley splitting by the holistic integration of 3D atomic-level properties, theory and transport. We find that the concentration fluctuations of Si and Ge atoms within the 3D landscape of Si/SiGe interfaces can explain the observed large spread of valley splitting from measurements on many quantum dot devices. Against the prevailing belief, we propose to boost these random alloy composition fluctuations by incorporating Ge atoms in the Si quantum well to statistically enhance valley splitting.

Non-adiabatic quantum effects, often experimentally observed in semiconductors nano-devices such as single-electron pumps operating at high frequencies, can result in undesirable and uncontrollable behaviour. However, when combined with the valley degree of freedom inherent to silicon, these unfavourable effects may be leveraged for quantum information processing schemes. By using an explicit time evolution of the Schrodinger equation, we study numerically non-adiabatic transitions between the two lowest valley states of an electron in a quantum dot formed in a SiGe/Si heterostructure. The presence of a single atomic layer step at the top SiGe/Si interface opens an anti-crossing in the electronic spectrum as the centre of the quantum dot is varied. We show that an electric field applied perpendicularly to the interface allows tuning of the anti-crossing energy gap. As a result, by moving the electron through this anti-crossing, and by electrically varying the energy gap, it is possible to electrically control the probabilities of the two lowest valley states., Comment: 14 pages, 13 figures

Electrically addressing spin systems is predicted to be a key component in developing scalable semiconductor-based quantum processing architectures, to enable fast spin qubit manipulation and long-distance entanglement via microwave photons. However, single spins have no electric dipole, and therefore a spin-orbit mechanism must be integrated in the qubit design. Here, we propose to couple microwave photons to atomically precise donor spin qubit devices in silicon using the hyperfine interaction intrinsic to donor systems and an electrically-induced spin-orbit coupling. We characterise a one-electron system bound to a tunnel-coupled donor pair (1P-1P) using the tight-binding method, and then estimate the spin-photon coupling achievable under realistic assumptions. We address the recent experiments on double quantum dots (DQDs) in silicon and indicate the differences between DQD and 1P-1P systems. Our analysis shows that it is possible to achieve strong spin-photon coupling in 1P-1P systems in realistic device conditions without the need for an external magnetic field gradient.

Quantum gates between spin qubits can be implemented leveraging the natural Heisenberg exchange interaction between two electrons in contact with each other. This interaction is controllable by electrically tailoring the overlap between electronic wavefunctions in quantum dot systems, as long as they occupy neighbouring dots. An alternative route is the exploration of superexchange - the coupling between remote spins mediated by a third idle electron that bridges the distance between quantum dots. We experimentally demonstrate direct exchange coupling and provide evidence for second neighbour mediated superexchange in a linear array of three single-electron spin qubits in silicon, inferred from the electron spin resonance frequency spectra. We confirm theoretically through atomistic modeling that the device geometry only allows for sizeable direct exchange coupling for neighbouring dots, while next nearest neighbour coupling cannot stem from the vanishingly small tail of the electronic wavefunction of the remote dots, and is only possible if mediated., Comment: 20 pages, 1.4MB, 4 figures

We study the interplay of electron and photon spin in non-reciprocal materials. Traditionally, the primary mechanism to design non-reciprocal photonic devices has been magnetic fields in conjunction with magnetic oxides, such as iron garnets. In this work, we present an alternative paradigm that allows tunability and reconfigurability of the non-reciprocity through spintronic approaches. The proposed design uses the high-spin-orbit coupling of a narrow-band gap semiconductor (InSb) with ferromagnetic dopants. A combination of the intrinsic and a gate-applied electric field gives rise to a strong external Rashba spin-orbit coupling (RSOC) in a magnetically doped InSb film. The RSOC which is gate alterable is shown to adjust the magnetic permeability tensor via the electron g-factor of the medium. We use electronic band structure calculations (k$\cdot$p theory) to show the gate-adjustable RSOC manifest itself in the non-reciprocal coefficient of photon fields via shifts in the Kerr and Faraday rotations. In addition, we show that photon spin properties of dipolar emitters placed in the vicinity of a non-reciprocal electromagnetic environment is distinct from reciprocal counterparts. The Purcell factor (F$_{p}$) of a spin-polarized emitter (right-handed circular dipole) is significantly enhanced due to a larger g-factor while a left-handed dipole remains essentially unaffected. Our work can lead to electron spin controlled reconfigurable non-reciprocal photonic devices., Comment: 10 pages, 7 figures

The downscaling of silicon-based structures and proto-devices has now reached the single atom scale, representing an important milestone for the development of a silicon-based quantum computer. One especially notable platform for atomic scale device fabrication is the so-called SiP delta-layer, consisting of an ultra dense and sharp layer of dopants within a semiconductor host. Whilst several alternatives exist, phosphorus dopants in silicon have drawn the most interest, and it is on this platform that many quantum proto-devices have been successfully demonstrated. Motivated by this, both calculations and experiments have been dedicated to understanding the electronic structure of the SiP delta-layer platform. In this work, we use high resolution angle-resolved photoemission spectroscopy (ARPES) to reveal the structure of the electronic states which exist because of the high dopant density of the SiP delta-layer. In contrast to published theoretical work, we resolve three distinct bands, the most occupied of which shows a large anisotropy and significant deviation from simple parabolic behaviour. We investigate the possible origins of this fine structure, and conclude that it is primarily a consequence of the dielectric constant being large (ca. double that of bulk Si). Incorporating this factor into tight binding calculations leads to a major revision of band structure; specifically, the existence of a third band, the separation of the bands, and the departure from purely parabolic behaviour. This new understanding of the bandstructure has important implications for quantum proto-devices which are built on the SiP delta-layer platform., Comment: 6 pages, 3 figures

We demonstrate operation of a small Fabry-Perot interferometer in which highly coherent Aharonov-Bohm oscillations are observed in the integer and fractional quantum Hall regimes. Using a novel heterostructure design, Coulomb effects are drastically suppressed. Coherency of edge mode interference is characterized by the energy scale for thermal damping, ${T_0=206}mK$ at $\nu=1$. Selective backscattering of edge modes originating in the ${N=0,1,2}$ Landau levels allows for independent determination of inner and outer edge mode velocities. Clear Aharonov-Bohm oscillations are observed at fractional filling factors $\nu=2/3$ and $\nu=1/3$. Our device architecture provides a platform for measurement of anyonic braiding statistics., Comment: 18 pages, 11 figures. A revised version of this manuscript and supplementary material will appear in Nature Physics

Phosphorus donor impurities in silicon are a promising candidate for solid-state quantum computing due to their exceptionally long coherence times and high fidelities. However, individual addressability of exchange coupled donor qubits with separations ~15nm is challenging. Here we show that by using atomic-precision lithography we can place a single P donor next to a 2P molecule 16(+/-1)nm apart and use their distinctive hyperfine coupling strengths to address qubits at vastly different resonance frequencies. In particular the single donor yields two hyperfine peaks separated by 97(+/-2.5)MHz, in contrast to the donor molecule which exhibits three peaks separated by 262(+/-10)MHz. Atomistic tight-binding simulations confirm the large hyperfine interaction strength in the 2P molecule with an inter-donor separation of ~0.7nm, consistent with lithographic STM images of the 2P site during device fabrication. We discuss the viability of using donor molecules for built-in addressability of electron spin qubits in silicon., Comment: 8 pages, 4 figures - DEV053 - Team Viper

2D material based tunnel FETs are among the most promising candidates for low power electronics applications since they offer ultimate gate control and high current drives that are achievable through small tunneling distances during the device operation. The ideal device is characterized by a minimized tunneling distance. However, devices with the thinnest possible body do not necessarily provide the best performance. For example, reducing the channel thickness increases the depletion width in the source which can be a significant part of the total tunneling distance. Hence, it is important to determine the optimum channel thickness for each channel material individually. In this work, we study the optimum channel thickness for three channel materials: WSe$_{2}$, Black Phosphorus (BP), and InAs using full-band self-consistent quantum transport simulations. To identify the ideal channel thickness for each material at a specific doping density, a new analytic model is proposed and benchmarked against the numerical simulations.

In this work, vertical tunnel field-effect transistors (v-TFETs) based on vertically stacked heretojunctions from 2D transition metal dichalcogenide (TMD) materials are studied by atomistic quantum transport simulations. The switching mechanism of v-TFET is found to be different from previous predictions. As a consequence of this switching mechanism, the extension region, where the materials are not stacked over is found to be critical for turning off the v-TFET. This extension region makes the scaling of v-TFETs challenging. In addition, due to the presence of both positive and negative charges inside the channel, v-TFETs also exhibit negative capacitance. As a result, v-TFETs have good energy-delay products and are one of the promising candidates for low power applications., Comment: didn't reach to co-author agreement

Steep transistors are crucial in lowering power consumption of the integrated circuits. However, the difficulties in achieving steepness beyond the Boltzmann limit experimentally have hindered the fundamental challenges in application of these devices in integrated circuits. From a sensitivity perspective, an ideal switch should have a high sensitivity to the gate voltage and lower sensitivity to the device design parameters like oxide and body thicknesses. In this work, conventional tunnel-FET (TFET) and negative capacitance FET are shown to suffer from high sensitivity to device design parameters using full-band atomistic quantum transport simulations and analytical analysis. Although Dielectric Engineered (DE-) TFETs based on 2D materials show smaller sensitivity compared with the conventional TFETs, they have leakage issue. To mitigate this challenge, a novel DE-TFET design has been proposed and studied.

Observation of interference in the quantum Hall regime may be hampered by a small edge state velocity due to finite phase coherence time. Therefore designing two quantum point contact (QPCs) interferometers having a high edge state velocity is desirable. Here, we present a new simulation method for realistically modeling edge states near QPCs in the integer quantum Hall effect (IQHE) regime. We calculate the filling fraction in the center of the QPC and the velocity of the edge states, and predict structures with high edge state velocity. The 3D Schr\"odinger equation is split into 1D and 2D parts. Quasi-1D Schr\"odinger and Poisson equations are solved self-consistently in the IQHE regime to obtain the potential profile near the edges, and quantum transport is used to solve for the edge state wavefunctions. The velocity of edge states is found to be $\left< E \right> / B$, where $\left< E \right>$ is the expectation value of the electric field for the edge state. Anisotropically etched trench gated heterostructures with double sided delta doping have the highest edge state velocity among the structures considered., Comment: 12 pages, 11 figures

Low dimensional material systems provide a unique set of properties useful for solid-state devices. The building block of these devices is the PN junction. In this work, we present a dramatic difference in the electrostatics of PN junctions in lower dimensional systems, as against the well understood three dimensional systems. Reducing the dimensionality increases the depletion width significantly. We propose a novel method to derive analytic equations in 2D and 1D that considers the impact of neutral regions. The analytical results show an excellent match with both the experimental measurements and numerical simulations. The square root dependence of the depletion width on the ratio of dielectric constant and doping in 3D changes to a linear and exponential dependence for 2D and 1D respectively. This higher sensitivity of 1D PN junctions to its control parameters can be used towards new sensors., Comment: arXiv admin note: text overlap with arXiv:1611.08784

We propose a method to electrically control electron spins in donor-based qubits in silicon. By taking advantage of the hyperfine coupling difference between a single-donor and a two-donor quantum dot, spin rotation can be driven by inducing an electric dipole between them and applying an alternating electric field generated by in-plane gates. These qubits can be coupled with exchange interaction controlled by top detuning gates. The qubit device can be fabricated deep in the silicon lattice with atomic precision by scanning tunneling probe technique. We have combined a large-scale full band atomistic tight-binding modeling approach with a time-dependent effective Hamiltonian description, providing a design with quantitative guidelines.

Two-electron states bound to donors in silicon are important for both two qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multi-electron exchange and correlation effects taking into account the full bandstructure of silicon and the atomic scale granularity of a nanoscale device. Excited $s$-like states of $A_1$-symmetry are found to strongly influence the charging energy of a negative donor centre. We apply the technique on sub-surface dopants subjected to gate electric fields, and show that bound triplet states appear in the spectrum as a result of decreased charging energy. The exchange energy, obtained for the two-electron states in various confinement regimes, may enable engineering electrical control of spins in donor-dot hybrid qubits., Comment: 7 pages, 4 figures

We identify the presence of monoatomic steps at the Si/SiGe or Si/SiO$_2$ interface as a dominant source of variations in the dephasing time of Si quantum dot (QD) spin qubits. First, using atomistc tight-binding calculations we show that the g-factors and their Stark shifts undergo variations due to these steps. We compare our theoretical predictions with experiments on QDs at a Si/SiO$_2$ interface, in which we observe significant differences in Stark shifts between QDs in two different samples. We also experimentally observe variations in the $g$-factors of one-electron and three-electron spin qubits realized in three neighboring QDs on the same sample, at a level consistent with our calculations. The dephasing times of these qubits also vary, most likely due to their varying sensitivity to charge noise, resulting from different interface conditions. More importantly, from our calculations we show that by employing the anisotropic nature of the spin-orbit interaction (SOI) in a Si QD, we can minimize and control these variations. Ultimately, we predict that the dephasing times of the Si QD spin qubits will be anisotropic and can be improved by at least an order of magnitude, by aligning the external DC magnetic field towards specific crystal directions., Comment: 5 pages, 3 figures, Supplemental Material (3 pages, 2 figures)

Spin qubits hosted in silicon (Si) quantum dots (QD) are attractive due to their exceptionally long coherence times and compatibility with the silicon transistor platform. To achieve electrical control of spins for qubit scalability, recent experiments have utilized gradient magnetic fields from integrated micro-magnets to produce an extrinsic coupling between spin and charge, thereby electrically driving electron spin resonance (ESR). However, spins in silicon QDs experience a complex interplay between spin, charge, and valley degrees of freedom, influenced by the atomic scale details of the confining interface. Here, we report experimental observation of a valley dependent anisotropic spin splitting in a Si QD with an integrated micro-magnet and an external magnetic field. We show by atomistic calculations that the spin-orbit interaction (SOI), which is often ignored in bulk silicon, plays a major role in the measured anisotropy. Moreover, inhomogeneities such as interface steps strongly affect the spin splittings and their valley dependence. This atomic-scale understanding of the intrinsic and extrinsic factors controlling the valley dependent spin properties is a key requirement for successful manipulation of quantum information in Si QDs., Comment: 9 pages, 5 figures, supplementary (13 pages, 7 figures)

Tunneling hetero-junctions (THJs) usually induce confined states at the regions close to the tunnel junction which significantly affect their transport properties. Accurate numerical modeling of such effects requires combining the non-equilibrium coherent quantum transport through tunnel junction, as well as the quasi-equilibrium statistics arising from the strong scattering in the induced quantum wells. In this work, a novel atomistic model is proposed to include both effects: the strong scattering in the regions around THJ and the coherent tunneling. The new model matches reasonably well with experimental measurements of Nitride THJ and provides an efficient engineering tool for performance prediction and design of THJ based devices.

A high performance triple-heterojunction (3HJ) design has been previously proposed for tunneling FETs (TFETs). Compared with single heterojunction (HJ) TFETs, the 3HJ TFETs have both shorter tunneling distance and two transmission resonances that significantly improve the ON-state current ($I_{\rm{ON}}$). Coherent quantum transport simulation predicts, that $I_{\rm{ON}}=460\rm{\mu A/\mu m}$ can be achieved at gate length $Lg=15\rm{nm}$, supply voltage $V_{\rm{DD}}=0.3\rm{V}$, and OFF-state current $I_{\rm{OFF}}=1\rm{nA/\mu m}$. However, strong electron-phonon and electron-electron scattering in the heavily doped leads implies, that the 3HJ devices operate far from the ideal coherent limit. In this study, such scattering effects are assessed by a newly developed multiscale transport model, which combines the ballistic non-equilibrium Green's function method for the channel and the drift-diffusion scattering method for the leads. Simulation results show that the thermalizing scattering in the leads both degrades the 3HJ TFET's subthreshold swing through scattering induced leakage and reduces the turn-on current through the access resistance. Assuming bulk scattering rates and carrier mobilities, the $I_{\rm{ON}}$ is dropped from $460\rm{\mu A/\mu m}$ down to $254\rm{\mu A/\mu m}$, which is still much larger than the single HJ TFET case.

Low dimensional material systems provide a unique set of properties useful for solid-state devices. The building block of these devices is the PN junction. In this work, we present a dramatic difference in the electrostatics of PN junctions in lower dimensional systems, as against the well understood three dimensional systems. Reducing the dimensionality increases the fringing fields and depletion width significantly. We propose a novel method to derive analytic equations in 2D and 1D that considers the impact of neutral regions. The analytical results show an excellent match with both the experimental measurements and numerical simulations. The square root dependence of the depletion width on the ratio of dielectric constant and doping in 3D changes to a linear and exponential dependence for 2D and 1D respectively. This higher sensitivity of 1D PN junctions to its control parameters can be used towards new sensors., Comment: 4 pages, 6 figures