Versatile Nanoscale Three-Terminal Memristive Switch Enabled by Gating.

A three-terminal memristor with an ultrasmall footprint of only 0.07 µm2 and critical dimensions of 70 nm × 10 nm × 6 nm is introduced. The device's feature is the presence of a gate contact, which enables two operation modes: either tuning the set voltage or directly inducing a resistance change. In I-V mode, we demonstrate that by changing the gate voltages between ±1 V one can shift the set voltage by 69%. In pulsing mode, we show that resistance change can be triggered by a gate pulse. Furthermore, we tested the device endurance under a 1 kHz operation. In an experiment with 2.6 million voltage pulses, we found two distinct resistance states. The device response to a pseudorandom bit sequence displays an open eye diagram and a success ratio of 97%. Our results suggest that this device concept is a promising candidate for a variety of applications ranging from Internet-of-Things to neuromorphic computing.

Magnetoresistive-coupled transistor using the Weyl semimetal NbP.

Semiconductor transistors operate by modulating the charge carrier concentration of a channel material through an electric field coupled by a capacitor. This mechanism is constrained by the fundamental transport physics and material properties of such devices-attenuation of the electric field, and limited mobility and charge carrier density in semiconductor channels. In this work, we demonstrate a new type of transistor that operates through a different mechanism. The channel material is a Weyl semimetal, NbP, whose resistivity is modulated via a magnetic field generated by an integrated superconductor. Due to the exceptionally large electron mobility of this material, which reaches over 1,000,000 cm2/Vs, and the strong magnetoresistive coupling, the transistor can generate significant transconductance amplification at nanowatt levels of power. This type of device can enable new low-power amplifiers, suitable for qubit readout operation in quantum computers.

Synthesis and Electronic Structure of Mid-Infrared Absorbing Cu3SbSe4 and CuxSbSe4 Nanocrystals.

Aliovalent I-V-VI semiconductor nanocrystals are promising candidates for thermoelectric and optoelectronic applications. Famatinite Cu3SbSe4 stands out due to its high absorption coefficient and narrow band gap in the mid-infrared spectral range. This paper combines experiment and theory to investigate the synthesis and electronic structure of colloidal CuxSbSe4 nanocrystals. We achieve predictive composition control of size-uniform CuxSbSe4 (x = 1.9-3.4) nanocrystals. Density functional theory (DFT)-parametrized tight-binding simulations on nanocrystals show that the more the Cu-vacancies, the wider the band gap of CuxSbSe4 nanocrystals, a trend which we also confirm experimentally via FTIR spectroscopy. We show that SbCu antisite defects can create mid-gap states, which may give rise to sub-bandgap absorption. This work provides a detailed study of CuxSbSe4 nanocrystals and highlights the potential opportunities as well as challenges for their application in infrared devices.

Edge Contacts to Atomically Precise Graphene Nanoribbons.

Bottom-up-synthesized graphene nanoribbons (GNRs) are an emerging class of designer quantum materials that possess superior properties, including atomically controlled uniformity and chemically tunable electronic properties. GNR-based devices are promising candidates for next-generation electronic, spintronic, and thermoelectric applications. However, due to their extremely small size, making electrical contact with GNRs remains a major challenge. Currently, the most commonly used methods are top metallic electrodes and bottom graphene electrodes, but for both, the contact resistance is expected to scale with overlap area. Here, we develop metallic edge contacts to contact nine-atom-wide armchair GNRs (9-AGNRs) after encapsulation in hexagonal boron-nitride (h-BN), resulting in ultrashort contact lengths. We find that charge transport in our devices occurs via two different mechanisms: at low temperatures (9 K), charges flow through single GNRs, resulting in quantum dot (QD) behavior with well-defined Coulomb diamonds (CDs), with addition energies in the range of 16 to 400 meV. For temperatures above 100 K, a combination of temperature-activated hopping and polaron-assisted tunneling takes over, with charges being able to flow through a network of 9-AGNRs across distances significantly exceeding the length of individual GNRs. At room temperature, our short-channel field-effect transistor devices exhibit on/off ratios as high as 3 × 105 with on-state current up to 50 nA at 0.2 V. Moreover, we find that the contact performance of our edge-contact devices is comparable to that of top/bottom contact geometries but with a significantly reduced footprint. Overall, our work demonstrates that 9-AGNRs can be contacted at their ends in ultra-short-channel FET devices while being encapsulated in h-BN.

An Atomistic Model of Field-Induced Resistive Switching in Valence Change Memory.

In valence change memory (VCM) cells, the conductance of an insulating switching layer is reversibly modulated by creating and redistributing point defects under an external field. Accurately simulating the switching dynamics of these devices can be difficult due to their typically disordered atomic structures and inhomogeneous arrangements of defects. To address this, we introduce an atomistic framework for modeling VCM cells. It combines a stochastic kinetic Monte Carlo approach for atomic rearrangement with a quantum transport scheme, both parametrized at the ab initio level by using inputs from density functional theory. Each of these steps operates directly on the underlying atomic structure. The model thus directly relates the energy landscape and electronic structure of the device to its switching characteristics. We apply this model to simulate field-induced nonvolatile switching between high- and low-resistance states in a TiN/HfO2/Ti/TiN stack and analyze both the kinetics and stochasticity of the conductance transitions. We also resolve the atomic nature of current flow resulting from the valence change mechanism, finding that conductive paths are formed between the undercoordinated Hf atoms neighboring oxygen vacancies. The model developed here can be applied to different material systems to evaluate their resistive switching potential, both for use as conventional memory cells and as neuromorphic computing primitives.

Distinct Contact Scaling Effects in MoS2 Transistors Revealed with Asymmetrical Contact Measurements.

2D semiconducting materials have immense potential for future electronics due to their atomically thin nature, which enables better scalability. While the channel scalability of 2D materials has been extensively studied, the current understanding of contact scaling in 2D devices is inconsistent and oversimplified. Here physically scaled contacts and asymmetrical contact measurements (ACMs) are combined to investigate the contact scaling behavior in 2D field-effect transistors. The ACMs directly compare electron injection at different contact lengths while using the exact same MoS2  channel, eliminating channel-to-channel variations. The results show that scaled source contacts can limit the drain current, whereas scaled drain contacts do not. Compared to devices with long contact lengths, devices with short contact lengths (scaled contacts) exhibit larger variations, 15% lower drain currents at high drain-source voltages, and a higher chance of early saturation and negative differential resistance. Quantum transport simulations reveal that the transfer length of Ni-MoS2  contacts can be as short as 5 nm. Furthermore, it is clearly identified that the actual transfer length depends on the quality of the metal-2D interface. The ACMs demonstrated here will enable further understanding of contact scaling behavior at various interfaces.

Disorder-induced bulk photovoltaic effect in a centrosymmetric van der Waals material.

Sunlight is widely seen as one of the most abundant forms of renewable energy, with photovoltaic cells based on pn junctions being the most commonly used platform attempting to harness it. Unlike in conventional photovoltaic cells, the bulk photovoltaic effect (BPVE) allows for the generation of photocurrent and photovoltage in a single material without the need to engineer a pn junction and create a built-in electric field, thus offering a solution that can potentially exceed the Shockley-Queisser efficiency limit. However, it requires a material with no inversion symmetry and is therefore absent in centrosymmetric materials. Here, we demonstrate that breaking the inversion symmetry by structural disorder can induce BPVE in ultrathin PtSe2, a centrosymmetric semiconducting van der Waals material. Homogenous illumination of defective PtSe2 by linearly and circularly polarized light results in a photoresponse termed as linear photogalvanic effect (LPGE) and circular photogalvanic effect (CPGE), which is mostly absent in the pristine crystal. First-principles calculations reveal that LPGE originates from Se vacancies that act as asymmetric scattering centers for the photo-generated electron-hole pairs. Our work emphasizes the importance of defects to induce photovoltaic functionality in centrosymmetric materials and shows how the range of materials suitable for light sensing and energy-harvesting applications can be extended.

Atomic scale memristive photon source.

Memristive devices are an emerging new type of devices operating at the scale of a few or even single atoms. They are currently used as storage elements and are investigated for performing in-memory and neuromorphic computing. Amongst these devices, Ag/amorphous-SiOx/Pt memristors are among the most studied systems, with the electrically induced filament growth and dynamics being thoroughly investigated both theoretically and experimentally. In this paper, we report the observation of a novel feature in these devices: The appearance of new photoluminescent centers in SiOx upon memristive switching, and photon emission correlated with the conductance changes. This observation might pave the way towards an intrinsically memristive atomic scale light source with applications in neural networks, optical interconnects, and quantum communication.

Influence of the hBN Dielectric Layers on the Quantum Transport Properties of MoS2 Transistors.

The encapsulation of single-layer 2D materials within hBN has been shown to improve the mobility of these compounds. Nevertheless, the interplay between the semiconductor channel and the surrounding dielectrics is not yet fully understood, especially their electron-phonon interactions. Therefore, here, we present an ab initio study of the coupled electrons and phonon transport properties of MoS2-hBN devices. The characteristics of two transistor configurations are compared to each other: one where hBN is treated as a perfectly insulating, non-vibrating layer and one where it is included in the ab initio domain as MoS2. In both cases, a reduction of the ON-state current by about 50% is observed as compared to the quasi-ballistic limit. Despite the similarity in the current magnitude, explicitly accounting for hBN leads to additional electron-phonon interactions at frequencies corresponding to the breathing mode of the MoS2-hBN system. Moreover, the presence of an hBN layer around the 2D semiconductor affects the Joule-induced temperature distribution within the transistor.

Analog Nanoscale Electro-Optical Synapses for Neuromorphic Computing Applications.

The typically nonlinear and asymmetric response of synaptic memristors to positive and negative electrical pulses makes the realization of accurate deep neural networks very challenging. Here, we integrate a two-terminal valence change memory (VCM) into a photonic/plasmonic circuit and show that the switching properties of this memristor become more gradual and symmetric under light irradiation. The added optical input acts on the VCM as a third, independent modulation channel. It locally heats the active area of the device, which enhances the generation of oxygen vacancies and broadens the resulting nanoscale conductive filaments. The measured conductance modulation of the VCM is then inserted into a neural network simulator. Using the MNIST data set of handwritten digits as an application, a light-enhanced recognition accuracy of 93.53% is demonstrated, similar to ideally performing memristors (94.86%) and much higher than those without light (67.37%). Notably, the optical signal does not increase the overall energy consumption by more than 3.2%. Finally, an approach to scale up our electro-optical technology is proposed, which could allow high-density, energy-efficient neuromorphic computing chips.

Impact of random alloy fluctuations on inter-well transport in InGaN/GaN multi-quantum well systems: an atomistic non-equilibrium Green's function study.

Recent experimental studies indicate the presence of ballistic hole transport in InGaN multi quantum well (MQW) structures. Widely used drift-diffusion models cannot give insight into this question, since quantum mechanical effects, such as tunneling, are not included in such semi-classical approaches. Also atomistic effects, e.g. carrier localization effects and built-in field variations due to (random) alloy fluctuations, are often neglected in ballistic transport calculations on InGaN quantum well systems. In this work we use atomistic tight-binding theory in conjunction with a non-equilibrium Green's function approach to study electron and hole ballistic transport in InGaN MQW systems. Our results show that for electrons the alloy microstructure is of secondary importance for their ballistic transport properties, while for hole transport the situation is different. We observe for narrow barrier widths in an InGaN MQW system that (random) alloy fluctuations give rise to extra hole transmission channels when compared to a virtual crystal description of the same system. We attribute this effect to the situation that in the random alloy case,k∥-vector conservation is broken/relaxed and therefore the ballistic hole transport is increased. However, for wider barrier width this effect is strongly reduced, which is consistent with experimental studies. Our findings also provide a possible explanation for recent experimental results where alloying the barrier between the wells leads to enhanced ballistic (hole) transport in InGaN MQW systems.

Charge transport in semiconductors assembled from nanocrystal quantum dots.

The potential of semiconductors assembled from nanocrystals has been demonstrated for a broad array of electronic and optoelectronic devices, including transistors, light emitting diodes, solar cells, photodetectors, thermoelectrics, and phase change memory cells. Despite the commercial success of nanocrystal quantum dots as optical absorbers and emitters, applications involving charge transport through nanocrystal semiconductors have eluded exploitation due to the inability to predictively control their electronic properties. Here, we perform large-scale, ab initio simulations to understand carrier transport, generation, and trapping in strongly confined nanocrystal quantum dot-based semiconductors from first principles. We use these findings to build a predictive model for charge transport in these materials, which we validate experimentally. Our insights provide a path for systematic engineering of these semiconductors, which in fact offer previously unexplored opportunities for tunability not achievable in other semiconductor systems.

2-D Materials for Ultrascaled Field-Effect Transistors: One Hundred Candidates under the Ab Initio Microscope.

Due to their remarkable properties, single-layer 2-D materials appear as excellent candidates to extend Moore's scaling law beyond the currently manufactured silicon FinFETs. However, the known 2-D semiconducting components, essentially transition metal dichalcogenides, are still far from delivering the expected performance. Based on a recent theoretical study that predicts the existence of more than 1800 exfoliable 2-D materials, we investigate here the 100 most promising contenders for logic applications. Their current versus voltage characteristics are simulated from first-principles, combining density functional theory and advanced quantum transport calculations. Both n- and p-type configurations are considered, with gate lengths ranging from 15 down to 5 nm. From this large collection of electronic materials, we identify 13 compounds with electron and hole currents potentially much higher than those in future Si FinFETs. The resulting database widely expands the design space of 2-D transistors and provides original guidelines to the materials and device engineering community.

Back-End, CMOS-Compatible Ferroelectric Field-Effect Transistor for Synaptic Weights.

Neuromorphic computing architectures enable the dense colocation of memory and processing elements within a single circuit. This colocation removes the communication bottleneck of transferring data between separate memory and computing units as in standard von Neuman architectures for data-critical applications including machine learning. The essential building blocks of neuromorphic systems are nonvolatile synaptic elements such as memristors. Key memristor properties include a suitable nonvolatile resistance range, continuous linear resistance modulation, and symmetric switching. In this work, we demonstrate voltage-controlled, symmetric and analog potentiation and depression of a ferroelectric Hf0.57Zr0.43O2 (HZO) field-effect transistor (FeFET) with good linearity. Our FeFET operates with low writing energy (fJ) and fast programming time (40 ns). Retention measurements have been performed over 4 bit depth with low noise (1%) in the tungsten oxide (WOx) readout channel. By adjusting the channel thickness from 15 to 8 nm, the on/off ratio of the FeFET can be engineered from 1 to 200% with an on-resistance ideally >100 kΩ, depending on the channel geometry. The device concept is using earth-abundant materials and is compatible with a back end of line (BEOL) integration into complementary metal-oxide-semiconductor (CMOS) processes. It has therefore a great potential for the fabrication of high-density, large-scale integrated arrays of artificial analog synapses.

Electro-thermal transport in disordered nanostructures: a modeling perspective.

Following the emergence of novel classes of atomic systems with amorphous active regions, device simulations had to rapidly evolve to devise strategies to account for the influence of disordered phases, defects, and interfaces into its core physical models. We review here how molecular dynamics and quantum transport can be combined to shed light on the performance of, for example, conductive bridging random access memories (CBRAM), a type of non-volatile memory. In particular, we show that electro-thermal effects play a critical role in such devices and therefore present a method based on density functional theory and the non-equilibrium Green's function formalism to accurately describe them. Three CBRAM configurations are investigated to illustrate the functionality of the proposed modeling approach.

Quantum Treatment of Inelastic Interactions for the Modeling of Nanowire Field-Effect Transistors.

During the last decades, the Nonequilibrium Green's function (NEGF) formalism has been proposed to develop nano-scaled device-simulation tools since it is especially convenient to deal with open device systems on a quantum-mechanical base and allows the treatment of inelastic scattering. In particular, it is able to account for inelastic effects on the electronic and thermal current, originating from the interactions of electron-phonon and phonon-phonon, respectively. However, the treatment of inelastic mechanisms within the NEGF framework usually relies on a numerically expensive scheme, implementing the self-consistent Born approximation (SCBA). In this article, we review an alternative approach, the so-called Lowest Order Approximation (LOA), which is realized by a rescaling technique and coupled with Padé approximants, to efficiently model inelastic scattering in nanostructures. Its main advantage is to provide a numerically efficient and physically meaningful quantum treatment of scattering processes. This approach is successfully applied to the three-dimensional (3D) atomistic quantum transport OMEN code to study the impact of electron-phonon and anharmonic phonon-phonon scattering in nanowire field-effect transistors. A reduction of the computational time by about ×6 for the electronic current and ×2 for the thermal current calculation is obtained. We also review the possibility to apply the first-order Richardson extrapolation to the Padé N/N - 1 sequence in order to accelerate the convergence of divergent LOA series. More in general, the reviewed approach shows the potentiality to significantly and systematically lighten the computational burden associated to the atomistic quantum simulations of dissipative transport in realistic 3D systems.

One-Dimensional Edge Contacts to a Monolayer Semiconductor.

Integration of electrical contacts into van der Waals (vdW) heterostructures is critical for realizing electronic and optoelectronic functionalities. However, to date no scalable methodology for gaining electrical access to buried monolayer two-dimensional (2D) semiconductors exists. Here we report viable edge contact formation to hexagonal boron nitride (hBN) encapsulated monolayer MoS2. By combining reactive ion etching, in situ Ar+ sputtering and annealing, we achieve a relatively low edge contact resistance, high mobility (up to ∼30 cm2 V-1 s-1) and high on-current density (>50 µA/µm at VDS = 3V), comparable to top contacts. Furthermore, the atomically smooth hBN environment also preserves the intrinsic MoS2 channel quality during fabrication, leading to a steep subthreshold swing of 116 mV/dec with a negligible hysteresis. Hence, edge contacts are highly promising for large-scale practical implementation of encapsulated heterostructure devices, especially those involving air sensitive materials, and can be arbitrarily narrow, which opens the door to further shrinkage of 2D device footprint.

Electron Transport through Metal/MoS2 Interfaces: Edge- or Area-Dependent Process?

In ultrathin two-dimensional (2-D) materials, the formation of ohmic contacts with top metallic layers is a challenging task that involves different processes than in bulk-like structures. Besides the Schottky barrier height, the transfer length of electrons between metals and 2-D monolayers is a highly relevant parameter. For MoS2, both short (≤30 nm) and long (≥0.5 µm) values have been reported, corresponding to either an abrupt carrier injection at the contact edge or a more gradual transfer of electrons over a large contact area. Here we use ab initio quantum transport simulations to demonstrate that the presence of an oxide layer between a metallic contact and a MoS2 monolayer, for example, TiO2 in the case of titanium electrodes, favors an area-dependent process with a long transfer length, while a perfectly clean metal-semiconductor interface would lead to an edge process. These findings reconcile several theories that have been postulated about the physics of metal/MoS2 interfaces and provide a framework to design future devices with lower contact resistances.

Light from van der Waals quantum tunneling devices.

The understanding of and control over light emission from quantum tunneling has challenged researchers for more than four decades due to the intricate interplay of electrical and optical properties in atomic scale volumes. Here we introduce a device architecture that allows for the disentanglement of electronic and photonic pathways-van der Waals quantum tunneling devices. The electronic properties are defined by a stack of two-dimensional atomic crystals whereas the optical properties are controlled via an external photonic architecture. In van der Waals heterostructures made of gold, hexagonal boron nitride and graphene we find that inelastic tunneling results in the emission of photons and surface plasmon polaritons. By coupling these heterostructures to optical nanocube antennas we achieve resonant enhancement of the photon emission rate in narrow frequency bands by four orders of magnitude. Our results lead the way towards a new generation of nanophotonic devices that are driven by quantum tunneling.

Microcanonical RT-TDDFT simulations of realistically extended devices.

In this paper, real-time time-dependent density functional theory (RT-TDDFT) calculations of realistically sized nanodevices are presented. These microcanonical simulations rely on a closed boundary approach based on recent advances in the software package CP2K. The obtained results are compared to those derived from the open-boundary Non-equilibrium Green's Function (NEGF) formalism. A good agreement between the "current vs. voltage" characteristics produced by both methods is demonstrated for three representative device structures, a carbon nanotube field-effect transistor, a GeSe selector for crossbar arrays, and a conductive bridging random-access memory cell. Different approaches to extract the electrostatic contribution from the RT-TDDFT Hamiltonian and to incorporate the result into the NEGF calculations are presented.