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Solid-state batteries (SSBs) have attracted considerable attention due to the high intrinsic stability and theoretical energy density. As the core part, garnet electrolyte has been extensively investigated due to high lithium-ion conductivity, wide electrochemical potential window, and easy synthesis. However, the poor and electrochemically unstable interfacial contact between electrolyte and lithium anode greatly impedes the practical use of garnet based SSBs. Here, we report such interface challenge can be perfectly tackled by introducing a multifunctional Li0.3La0.5TiO3 (LLTO) as additive into lithium anode. The limited reaction between the LLTO and lithium effectively changes the physical properties of lithium anode, making it perfectly compatible with garnet surface, consequently significantly decreasing the interfacial resistant from 200 to only 48 Ω cm2 and greatly improving the interface stability and avoiding the dendrite formation. Interestingly, LLTO provides additional lithium storage, and the close interface contact and the high lithium-ion conductivity of LLTO ensures high-rate performance. Consequently, the symmetrical cell runs stably at 0.1 mA cm-2 for 400 h without obvious degradation. The assembled SSB with the LiFePO4 cathode and Li-LLTO composite anode demonstrates a specific capacity of 147 mAh g-1 and remarkable cycling stability with only 10 % capacity decay over 700 cycles at 1 C.

Multi-donor quantum dots have been at the forefront of recent progress in Si-based quantum computation. Among them, 2P: 1P spin qubits have a built-in dipole moment, making them ideal for electron dipole spin resonance (EDSR) using the donor hyperfine interaction, and thus all-electrical spin operation. We report fast EDSR, with Tπ ~ 10 − 50 ns and a Rabi ratio (T1/Tπ) ~ 106. The fastest EDSR time Tπ occurs when the 2P: 1P axis is ∥ [111], while the best Rabi ratio occurs when it is ∥ [100]. Sensitivity to random telegraph noise due to nearby charge defects depends strongly on the location of the nearby defects. The qubit is robust against 1/f noise provided it is operated away from the charge anti-crossing. 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.

Phosphorus atoms in silicon offer a rich quantum computing platform where both nuclear and electron spins can be used to store and process quantum information. While individual control of electron and nuclear spins has been demonstrated, the interplay between them during qubit operations has been largely unexplored. This study investigates the use of exchange-based operation between donor bound electron spins to probe the local magnetic fields experienced by the qubits with exquisite precision at the atomic scale. To achieve this, coherent exchange oscillations are performed between two electron spin qubits, where the left and right qubits are hosted by three and two phosphorus donors, respectively. The frequency spectrum of exchange oscillations shows quantized changes in the local magnetic fields at the qubit sites, corresponding to the different hyperfine coupling between the electron and each of the qubit-hosting nuclear spins. This ability to sense the hyperfine fields of individual nuclear spins using the exchange interaction constitutes a unique metrology technique, which reveals the exact crystallographic arrangements of the phosphorus atoms in the silicon crystal for each qubit. The detailed knowledge obtained of the local magnetic environment can then be used to engineer hyperfine fields in multi-donor qubits for high-fidelity two-qubit gates.

Silicon-based microelectronics technology is extremely mature, yet this profoundly important material is now also poised to become a foundation for quantum information processing technologies. In this article, we review the properties of silicon that have made it the material of choice for semiconductor-based qubits with an emphasis on the role that modeling and simulation have played in understanding and quantifying these properties. We also address some of the challenges that remain for silicon qubits for which modeling can play an important role and we offer our perspective on the future of this technology.

Obtaining an accurate first-principle description of the electronic properties of dopant qubits is critical for engineering and optimizing high-performance quantum computing. However, density functional theory (DFT) has had limited success in providing a full quantitative description of these dopants due to their large wavefunction extent. Here, we build on recent advances in DFT to evaluate phosphorus dopants in silicon on a lattice comprised of 4096 atoms with hybrid functionals on a pseudopotential and all-electron mixed approach. Remarkable agreement is achieved with experimental measurements including: the electron-nuclear hyperfine coupling (115.5 MHz) and its electric field response (−2.65 × 10−3 μm2/V2), the binding energy (46.07 meV), excited valley-orbital energies of 1sT2 (37.22 meV) and 1sE (35.87 meV) states, and super-hyperfine couplings of the proximal shells of the silicon lattice. This quantitative description of spin and orbital properties of phosphorus dopant simultaneously from a single theoretical framework will help as a predictive tool for the design of qubits.

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.

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.

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 μeV. 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.

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., 14 pages, 13 figures

Being fundamentally limited to a current–voltage steepness of 60mV/dec, MOSFETs struggle to operate below 0.6 V. Further reduction in ${V}_{\text {DD}}$ and, consequently, power consumption can be achieved with novel devices, such as tunneling transistors (TFETs) that can overcome this limitation. TFETs, however, face challenges with low ON-current leading to slow performance. TFETs made from III-nitride heterostructures are quite promising in this regard. The lattice mismatch induces a piezoelectric polarization field in a nitride heterojunction that can boost the ON-current. However, it is shown here that the carrier thermalization at the heterointerface degrades the subthreshold characteristics. Therefore, a good design should minimize the number of confined quantum well (QW) states at the heterointerface so as not to degrade the subthreshold characteristics while maintaining the lattice mismatch induced polarization to boost the ON-current. We show here that an InAlN QW on an InGaN substrate alloy engineered TFET design is promising to fulfill these requirements. Proper engineering of the alloy mole fractions and the width of the well can eliminate (or at least minimize) the undesired thermalization effects and, at the same time, provide a lattice mismatch to induce a piezoelectric field for boosting the ON-current. We have used a suitable atomistic quantum transport model to simulate these devices. The model accounts for the different mechanisms that are involved, and captures realistic scattering thermalization effects. This model has been benchmarked in our earlier work with experimental measurements of nitride tunneling heterojunction diodes and is used here to optimize the alloy engineered nitride TFET.

Tunneling is a fundamental quantum process with no classical equivalent, which can compete with Coulomb interactions to give rise to complex phenomena. Phosphorus dopants in silicon can be placed with atomic precision to address the different regimes arising from this competition. However, they exploit wavefunctions relying on crystal band symmetries, which tunneling interactions are inherently sensitive to. Here we directly image lattice-aperiodic valley interference between coupled atoms in silicon using scanning tunneling microscopy. Our atomistic analysis unveils the role of envelope anisotropy, valley interference and dopant placement on the Heisenberg spin exchange interaction. We find that the exchange can become immune to valley interference by engineering in-plane dopant placement along specific crystallographic directions. A vacuum-like behaviour is recovered, where the exchange is maximised to the overlap between the donor orbitals, and pair-to-pair variations limited to a factor of less than 10 considering the accuracy in dopant positioning. This robustness remains over a large range of distances, from the strongly Coulomb interacting regime relevant for high-fidelity quantum computation to strongly coupled donor arrays of interest for quantum simulation in silicon., Coupled donor wavefunctions in silicon are spatially resolved to evidence valley interference processes. An atomic-scale understanding of the interplay between interference, envelope anisotropy and crystal symmetries unveils a placement strategy compatible with existing technology where the exchange is insensitive to interference.

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.

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

Low-dimensional material systems provide a unique set of properties useful for solid-state devices. The building block of these devices is the p-n junction. In this paper, we present a dramatic difference in the electrostatics of p-n junctions in lower dimensional systems, as against the well understood three dimensional (3-D) systems. Reducing the dimensionality increases the depletion width significantly. We propose a novel method to derive analytic equations in 2-D and 1-D 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 3-D changes to a linear and exponential dependence for 2-D and 1-D, respectively. This higher sensitivity of 1-D p-n junctions to its control parameters can be used toward new sensors. Utilizing the unconventional electrostatics of these low-dimensional junctions for sensing and switching applications has been discussed and a novel sensor is proposed.

Large-area two-dimensional (2D) heterojunctions are promising building blocks of 2D circuits. Understanding their intriguing electrostatics is pivotal but largely hindered by the lack of direct observations. Here graphene–WS2 heterojunctions are prepared over large areas using a seedless ambient-pressure chemical vapor deposition technique. Kelvin probe force microscopy, photoluminescence spectroscopy, and scanning tunneling microscopy characterize the doping in graphene–WS2 heterojunctions as-grown on sapphire and transferred to SiO2 with and without thermal annealing. Both p–n and n–n junctions are observed, and a flat-band condition (zero Schottky barrier height) is found for lightly n-doped WS2, promising low-resistance ohmic contacts. This indicates a more favorable band alignment for graphene–WS2 than has been predicted, likely explaining the low barriers observed in transport experiments on similar heterojunctions. Electrostatic modeling demonstrates that the large depletion width of the graphene–W...

In this paper, electrostatically configurable 2D tungsten diselenide (WSe

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

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

Self-assembled quantum dots (QDs) are highly strained heterostructures. the lattice strain significantly modifies the electronic and optical properties of these devices. A universal behavior is observed in atomistic strain simulations (in terms of both strain magnitude and profile) of QDs with different shapes and materials. In this paper, this universal behavior is investigated by atomistic as well as analytic continuum models. Atomistic strain simulations are very accurate but computationally expensive. On the other hand, analytic continuum solutions are based on assumptions that significantly reduce the accuracy of the strain calculations, but are very fast. Both techniques indicate that the strain depends on the aspect ratio (AR) of the QDs, and not on the individual dimensions. Thus simple closed form equations are introduced which directly provide the atomistic strain values inside the QD as a function of the AR and the material parameters. Moreover, the conduction and valence band edges $E_{C/V}$ and their effective masses $m^*_{C/V}$ of the QDs are dictated by the strain and AR consequently. The universal dependence of atomistic strain on the AR is useful in many ways; Not only does it reduce the computational cost of atomistic simulations significantly, but it also provides information about the optical transitions of QDs given the knowledge of $E_{C/V}$ and $m^*_{C/V}$ from AR. Finally, these expressions are used to calculate optical transition wavelengths in InAs/GaAs QDs and the results agree well with experimental measurements and atomistic simulations.

The main promise of tunnel FETs (TFETs) is to enable supply voltage ($V_{DD}$) scaling in conjunction with dimension scaling of transistors to reduce power consumption. However, reducing $V_{DD}$ and channel length ($L_{ch}$) typically deteriorates the ON- and OFF-state performance of TFETs, respectively. Accordingly, there is not yet any report of a high perfor]mance TFET with both low V$_{DD}$ ($\sim$0.2V) and small $L_{ch}$ ($\sim$6nm). In this work, it is shown that scaling TFETs in general requires scaling down the bandgap $E_g$ and scaling up the effective mass $m^*$ for high performance. Quantitatively, a channel material with an optimized bandgap ($E_g\sim1.2qV_{DD} [eV]$) and an engineered effective mass ($m*^{-1}\sim40 V_{DD}^{2.5} [m_0^{-1}]$) makes both $V_{DD}$ and $L_{ch}$ scaling feasible with the scaling rule of $L_{ch}/V_{DD}=30~nm/V$ for $L_{ch}$ from 15nm to 6nm and corresponding $V_{DD}$ from 0.5V to 0.2V.

In this work, the performance of Tunnel Field-Effect Transistors (TFETs) based on two-dimensional Transition Metal Dichalcogenide (TMD) materials is investigated by atomistic quantum transport simulations. One of the major challenges of TFETs is their low ON-currents. 2D material based TFETs can have tight gate control and high electric fields at the tunnel junction, and can in principle generate high ON-currents along with a sub-threshold swing smaller than 60 mV/dec. Our simulations reveal that high performance TMD TFETs, not only require good gate control, but also rely on the choice of the right channel material with optimum band gap, effective mass and source/drain doping level. Unlike previous works, a full band atomistic tight binding method is used self-consistently with 3D Poisson equation to simulate ballistic quantum transport in these devices. The effect of the choice of TMD material on the performance of the device and its transfer characteristics are discussed. Moreover, the criteria for high ON-currents are explained with a simple analytic model, showing the related fundamental factors. Finally, the subthreshold swing and energy-delay of these TFETs are compared with conventional CMOS devices., 7 pages, 8 figures. The revised version is uploaded

Exchange coupling is a key ingredient for spin-based quantum technologies since it can be used to entangle spin qubits and create logical spin qubits. However, the influence of the electronic valley degree of freedom in silicon on exchange interactions is presently the subject of important open questions. Here we investigate the influence of valleys on exchange in a coupled donor/quantum dot system, a basic building block of recently proposed schemes for robust quantum information processing. Using a scanning tunneling microscope tip to position the quantum dot with sub-nm precision, we find a near monotonic exchange characteristic where lattice-aperiodic modulations associated with valley degrees of freedom comprise less than 2~\% of exchange. From this we conclude that intravalley tunneling processes that preserve the donor's $\pm x$ and $\pm y$ valley index are filtered out of the interaction with the $\pm z$ valley quantum dot, and that the $\pm x$ and $\pm y$ intervalley processes where the electron valley index changes are weak. Complemented by tight-binding calculations of exchange versus donor depth, the demonstrated electrostatic tunability of donor/QD exchange can be used to compensate the remaining intravalley $\pm z$ oscillations to realise uniform interactions in an array of highly coherent donor spins., Comment: 6 pages, 4 figures, 6 pages Supplemental Material

Built-in hyperfine couplings of donor qubits engineered by precision placement promote addressable electron spin resonance., 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 donors with separations ~15 nm is challenging. 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 that exhibits three peaks separated by 262 ± 10 MHz. Atomistic tight-binding simulations confirm the large hyperfine interaction strength in the 2P molecule with an interdonor separation of ~0.7 nm, consistent with lithographic scanning tunneling microscopy 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.

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., 5 pages, 3 figures, Supplemental Material (3 pages, 2 figures)

The 2-D material-based TFETs 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 ( $\Lambda $ ) during the device operation. The ideal device is characterized by a minimized $\Lambda $ . However, devices with the thinnest possible body do not necessarily provide the best performance. For example, reducing the channel thickness ( ${T}_{\text {ch}}$ ) increases the depletion width in the source, which can be a significant part of the total $\Lambda $ . Hence, it is important to determine the optimum ${T}_{\text {ch}}$ for each channel material individually. In this paper, we study the optimum ${T}_{\text {ch}}$ for three channel materials: WSe2, black phosphorus, and InAs using full-band self-consistent quantum transport simulations. To identify the ideal ${T}_{\text {ch}}$ for each material at a specific doping density, a new analytic model is proposed and benchmarked against the numerical simulations.

Artificial semiconductors with manufactured band structures have opened up many new applications in the field of optoelectronics. The emerging two-dimensional (2D) semiconductor materials, transition metal dichalcogenides (TMDs), cover a large range of bandgaps and have shown potential in high performance device applications. Interestingly, the ultrathin body and anisotropic material properties of the layered TMDs allow a wide range modification of their band structures by electric field, which is obviously desirable for many nanoelectronic and nanophotonic applications. Here, we demonstrate a continuous bandgap tuning in bilayer MoS2 using a dual-gated field-effect transistor (FET) and photoluminescence (PL) spectroscopy. Density functional theory (DFT) is employed to calculate the field dependent band structures, attributing the widely tunable bandgap to an interlayer direct bandgap transition. This unique electric field controlled spontaneous bandgap modulation approaching the limit of semiconductor-to...

The effects of strain and confinement on the energy levels and emission spectra of dome-shaped, Ge-core-Si-shell nanocrystals (NCs) with diameters ranging from 5 to 45 nm are investigated with atomistic models. For NCs with base diameters ≥15 nm, the strain-induced increase in the energy gap is ∼100 meV. The increase in the energy gap is primarily the result of the downward shift in the occupied states confined in the Ge core. The fundamental energy gap varies from 960 meV to 550 meV as the NC diameter increases from 5 nm to 45 nm. Confinement and strain break the degeneracy of the lowest excited state and split it into two states separated by a few meV. For the smaller NCs, one of these states can be localized in the Si core and the other state can be in the Si cap. For diameters ≥20 nm, both of these states are localized in the Si cap. The electronic states are calculated using an atomistic sp(3)d(5)s* tight-binding model including spin-orbit coupling, and geometry relaxation is performed using a valence force field model.

In this work, we develop and employ a multiscale-multiphysics simulator (based on coupled VFF molecular mechanics, 10-band sp3s∗-spin tight-binding formalism, many-body full configuration interaction, and a TCAD transport module) to study and compare the performance of realistically-sized multiple-quantum-well wurtzite InGaN LEDs in polar (c-plane) and nonpolar (a-plane) crystallographic directions. The a-plane device exhibited smaller yet non-vanishing internal fields and higher optical transition rate as compared to the c-plane counterpart.

We demonstrate the single-shot spin read-out of single donors and few-donor clusters, positioned with atomic precision by scanning tunneling microscopy (STM) in atomically engineered silicon devices [1-3]. In donor clusters, we measure spin lifetimes of up to half a minute, recorded at a read-out fidelity of up to 99.8% [2]. Importantly, measuring spin relaxations rates of electrons bound to a single P donor in orientation-dependent electric and magnetic fields, we identify a previously unreported spin relaxation pathway for donor-based qubits in silicon [1].

Large-area two-dimensional (2D) heterojunctions are promising building blocks of 2D circuits. Understanding their intriguing electrostatics is pivotal but largely hindered by the lack of direct observations. Here graphene-WS

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��dinger equation is split into 1D and 2D parts. Quasi-1D Schr��dinger 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., 12 pages, 11 figures

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

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.

Electron spins confined to phosphorus donors in silicon are promising candidates as qubits because of their long coherence times, exceeding seconds in isotopically purified bulk silicon. With the recent demonstrations of initialization, readout and coherent manipulation of individual donor electron spins, the next challenge towards the realization of a Si:P donor-based quantum computer is the demonstration of exchange coupling in two tunnel-coupled phosphorus donors. Spin-to-charge conversion via Pauli spin blockade, an essential ingredient for reading out individual spin states, is challenging in donor-based systems due to the inherently large donor charging energies (∼45 meV), requiring large electric fields (>1 MV m(-1)) to transfer both electron spins onto the same donor. Here, in a carefully characterized double donor-dot device, we directly observe spin blockade of the first few electrons and measure the effective exchange interaction between electron spins in coupled Coulomb-confined systems.

In this paper, electrostatically configurable 2D tungsten diselenide (WSe2 ) electronic devices are demonstrated. Utilizing a novel triple-gate design, a WSe2 device is able to operate as a tunneling field-effect transistor (TFET), a metal-oxide-semiconductor field-effect transistor (MOSFET) as well as a diode, by electrostatically tuning the channel doping to the desired profile. The implementation of scaled gate dielectric and gate electrode spacing enables higher band-to-band tunneling transmission with the best observed subthreshold swing (SS) among all reported homojunction TFETs on 2D materials. Self-consistent full-band atomistic quantum transport simulations quantitatively agree with electrical measurements of both the MOSFET and TFET and suggest that scaling gate oxide below 3 nm is necessary to achieve sub-60 mV dec-1 SS, while further improvement can be obtained by optimizing the spacers. Diode operation is also demonstrated with the best ideality factor of 1.5, owing to the enhanced electrostatic control compared to previous reports. This research sheds light on the potential of utilizing electrostatic doping scheme for low-power electronics and opens a path toward novel designs of field programmable mixed analog/digital circuitry for reconfigurable computing.

Silicon is widely used as the material of choice for semiconductor and insulator applications in nanoelectronics, micro-electro-mechanical systems, solar cells, and on-chip photonics. In stark contrast, in this paper, we explore silicon’s metallic properties and show that it can support propagating surface plasmons, collective charge oscillations, in the extreme ultraviolet (EUV) energy regime not possible with other plasmonic materials such as aluminum, silver, or gold. This is fundamentally different from conventional approaches, where doping semiconductors is considered necessary to observe plasmonic behavior. We experimentally map the photonic band structure of EUV surface and bulk plasmons in silicon using momentum-resolved electron energy loss spectroscopy. Our experimental observations are validated by macroscopic electrodynamic electron energy loss theory simulations as well as quantum density functional theory calculations. As an example of exploiting these EUV plasmons for applications, we propose a tunable and broadband thresholdless Cherenkov radiation source in the EUV using silicon plasmonic metamaterials. Our work can pave the way for the field of EUV plasmonics.

We report Pauli blockade in a multielectron silicon metal-oxide-semiconductor double quantum dot with an integrated charge sensor. The current is rectified up to a blockade energy of 0.18 ± 0.03 meV. The blockade energy is analogous to singlet-triplet splitting in a two electron double quantum dot. Built-in imbalances of tunnel rates in the MOS DQD obfuscate some edges of the bias triangles. A method to extract the bias triangles is described, and a numeric rate-equation simulation is used to understand the effect of tunneling imbalances and finite temperature on charge stability (honeycomb) diagram, in particular the identification of missing and shifting edges. A bound on relaxation time of the triplet-like state is also obtained from this measurement.

The exact location of a single dopant atom in a nanostructure can influence or fully determine the functionality of highly scaled transistors or spin-based devices. We demonstrate here a noninvasive spatial metrology technique, based on the microscopic modeling of three electrical measurements on a single-atom (phosphorus in silicon) spin qubit device: hyperfine coupling, ground state energy, and capacitive coupling to nearby gates. This technique allows us to locate the qubit atom with a precision of +/- 2.5 nm in two directions and +/- 15 nm in the third direction, which represents a 1500-fold improvement with respect to the prefabrication statistics obtainable from the ion implantation parameters.

Scientific Reports 6: Article number: 31830; published online: 23 August 2016; updated: 30 November 2016

Quantum dots patterned by atomically precise placement of phosphorus donors in single crystal silicon have long spin lifetimes, advantages in addressability, large exchange tunability, and are readily available few-electron systems. To be utilized as quantum bits, it is important to non-invasively characterise these donor quantum dots post fabrication and extract the number of bound electron and nuclear spins as well as their locations. Here, we propose a metrology technique based on electron spin resonance (ESR) measurements with the on-chip circuitry already needed for qubit manipulation to obtain atomic scale information about donor quantum dots and their spin configurations. Using atomistic tight-binding technique and Hartree self-consistent field approximation, we show that the ESR transition frequencies are directly related to the number of donors, electrons, and their locations through the electron-nuclear hyperfine interaction.

The downscaling of electronic devices has reached a regime where quantum and atomistic effects govern the active part of the device while semi-classical physics still plays a very important role for the remaining parts. A multiscale transport simulation approach is therefore developed in NEMO5 tool to address this issue. In this approach, nonequilibrium Green's function (NEGF) equations with atomistic tight-binding Hamiltonian are employed to calculate the ballistic current through the tiny central device, while drift-diffusion (DD) equations (with quantum charge density) are used to model the surroundings where scattering and relaxation dominate. These two sets of equations are coupled through quasi-Fermi levels, which are determined by continuity equation. With Poisson equation solved self-consistently, device characteristics such as the I-V curves are obtained. Using this approach we demonstrate two examples. For the first example, we consider a recently fabricated nitride tunneling diode that consists of a GaN-InNGaN heterojunction. The band-to-band tunneling through the strained heterojunction is accurately modeled by the NEGF method while the serial resistance of the leads is accounted for by potential drop from the contacts obtained by solving the DD equation. Further, the contact resistance is taken into account by computing the tunneling through the Schottky barrier (also via NEGF method). For the second example, we simulate a two-dimensional III–V MOSFET, featuring wrapped-around leads. The channel part of the transistor is modeled by the NEGF method to capture source-to-drain tunneling leakage, which is critical for short-channel devices scaled to sub-10 nm. The (relatively) long leads, are again assigned to the DD solver to calculate the non-trivial potential drop from the external contacts. We benchmark the simulation results with the experimental measurements and then optimize the device design parameters.

Future ultra-scaled logic and low-power systems require fundamental advances in semiconductor device technology. Due to power constraints, device concepts capable of achieving switching slopes (SS) steeper than 60 mV/decade are essential if scaling of conventional computational architectures is to continue. Likewise, ultra low power systems also benefit from devices capable of maintaining performance under low-voltage operation. Towards this end, tunneling field effect transistors (TFETs) are one promising alternative. While much work has been devoted to realizing TFETs in Si, Ge, and narrow-gap III–V materials, the use of III-N heterostructures and the exploitation of polarization engineering offers some unique opportunities. From physics-based simulations, performance of GaN/InGaN/GaN heterostructure TFETs appear capable of delivering average SS approaching 20 mV/decade over 4 decades of drain current, and on-current densities exceeding 100 µA/µm in aggressively scaled nanowire configurations. Experimental progress towards realizing III-N based TFETs includes demonstration of GaN/InGaN/GaN backward tunnel diodes by both MOCVD and MBE, and nanowires grown selectively by MBE and used as the basis for device fabrication.

2D transition metal dichalcogenides (TMDs) have attracted a lot of attention recently for energy-efficient tunneling-field-effect transistor (TFET) applications due to their excellent gate control resulting from their atomically thin dimensions. However, most TMDs have bandgaps (Eg) and effective masses (m*) outside the optimum range needed for high performance. It is shown here that the newly discovered 2D material, few-layer phosphorene, has several properties ideally suited for TFET applications: 1) direct Eg in the optimum range ~1.0–0.4 eV, 2) light transport m* (0.15 m0), 3) anisotropic m* which increases the density of states near the band edges and 4) a high mobility. These properties combine to provide phosphorene TFET outstanding ION ~ 1 mA/um, ON/OFF ratio ~ 106 for a 15 nm channel and 0.5 V supply voltage, thereby significantly outperforming the best TMD-TFETs and CMOS in many aspects such as ON/OFF current ratio and energy-delay products. Furthermore, phosphorene TFETS can scale down to 6 nm channel length and 0.2 V supply voltage within acceptable range in deterioration of the performance metrics. Full-band atomistic quantum transport simulations establish phosphorene TFETs as serious candidates for energy-efficient and scalable replacements of MOSFETs.

Future VLSI devices will require low CV dd 2/2 switching energy, large on-currents (I on ), and small off-currents (I off ). Low switching energy requires a low supply voltage V dd , yet reducing V dd typically increases /off and reduces the I on /I off ratio. Though tunnel FETs (TFETs) have steep subthreshold swings and can operate at a low V dd , yet their I on is limited by low tunneling probability. Even with a GaSb/InAs heterojunction (HJ), given a 2nm-thick-channel (001)-confined TFET, [100] transport, and assuming V dd =0.3V and I oFF =10−3A/m, the peak tunneling probability is on is only 24 A/m (fig. 1b) [1]. This low I on will result in large CV dd /I delay and slow logic operation. Techniques to increase /on include graded AlSb/AlGaSb source HJs [2,3] and tunneling resonant states [4]. We had previously shown that tunneling probability is increased using (11 0) confinement and channel heterojunctions [1], the latter increasing the junction built-in potential and junction field, hence reducing the tunneling distance. Here we propose a triple heterojunction TFET combining these techniques. The triple-HJ design further thins the tunnel barrier to 1.2 nm, and creates two closely aligned resonant states 57meV apart. The tunneling probability is very high, >50% over a 120meV range, and the ballistic I on is extremely high, 800A/m at 30nm Lg and 475 A/m at 15nm Lg, both with I off =10−3 A/m and V dd =0.3 V. Compared to a (001) GaSb/InAs TFET, the triple-HJ design increases the ballistic /on by 26:1 at 30nm L g and 19:1 at 15nm L g . The designs may, however, suffer from increased phonon-assisted tunneling.