Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Nanoelectronics”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Analytic model of electron transport through and over non-linear barriers

Tunneling barriers are an essential component of electron sources, sensors, detectors, and vacuum nanoelectronics, and a pivotal factor in their performance, but the barriers themselves routinely depart from the analytic models used to model their behavior. Here, a new formalism is developed to analytically and accurately model emission through and over barriers associated with depletion layers, nanotip barriers, and MIM structures. The transmission probability for depletion layer and metal-insulator-metal (MIM) and metaloxide-semiconductor (MOS) barriers is accurately modeled as the electron energy exceeds the barrier height using approaches designed for rapid implementation demanded by simulation codes, and extensible to general barriers. The models supersede conventional thermal and field models in depletion and MIM/MOS barrier studies. Thermal-field methods are used to treat the transmission probability, and shape factor methods to treat the tunneling factor. Analytic formulae for current density are obtained. The methods ease device simulation and characterization of current-voltage relations for emerging technologically interesting barriers with better accuracy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Anomalous stability of non-van der Waals bonded B4C nanosheets through surface reconstruction

Boron carbide (B4C) has been well studied both theoretically and experimentally in its bulk form due to its exceptional hardness and use as a high-temperature thermoelectric. However, the properties of its two-dimensional nanosheets are not well established. In this paper, using van der Waals-corrected density-functional theory simulations, we show that bulk B4C can be cleaved along different directions to form B4C nanosheets with low formation energies. We find that there is minimal dependence of formation energies on cleavage planes and surface terminations, even though the bulk is not van der Waals layered. This anomalous stability of B4C nanosheets is found to be a result of surface reconstructions that are unique to B-rich systems. While the density of states of the bulk B4C indicate that it is a semiconductor, the B4C nanosheets are found to be predominantly metallic. We attribute this metallic behavior to a redistribution of charges on the surface bonds of the films. The Seebeck coefficients of the B4C films remain comparable to those of the bulk and are nearly constant as a function of temperature. Our results provide guidance for experimental synthesis efforts and future application of B4C nanosheets in nanoelectronic and thermoelectric applications.

Physics↗
DOE OSTI2025

Computational toolkit for predicting thickness of 2D materials using machine learning and autogenerated dataset by large language model

The thickness of 2D materials not only plays a crucial role in determining the performance of nanoelectronic and optoelectronic devices but also introduces complexities in predicting volume-dependent properties, such as energy storage capacity, due to the intrinsic vacuum within these materials. Although a plethora of experimental techniques, including but not limited to optical contrast, Raman spectroscopy, nonlinear optical spectroscopy, near-field optical imaging, and hyperspectral imaging, facilitate the measurement of 2D material thickness, comprehensive data for many materials remain elusive. Over the past decade, the exponential proliferation of 2D materials and their heterostructures has outstripped the capabilities of conventional experimental and computational approaches. In this evolving landscape, machine learning (ML) has emerged as an indispensable tool, offering a scalable approach to augment these traditional methodologies. Addressing the critical gap, we introduce THICK2D—Thickness Hierarchy Inference and Calculation Kit for 2D Materials. This Python-based computational framework harnesses an autogenerated thickness database, developed using large language models, and advanced ML algorithms to facilitate the rapid and scalable estimation of material thickness, relying solely on crystallographic data. To demonstrate the utility and robustness of THICK2D, we successfully used the toolkit to predict the thickness of more than 8000 2D-based materials, sourced from two extensive 2D materials databases. THICK2D is disseminated as an open-source utility, accessible on GitHub at https://github.com/gmp007/THICK2D, and archived on Zenodo at https://10.5281/zenodo.11216648.

Ekuma, Chinedu E. (ORCID:0000000258527556)↗
DOE OSTI2026

Superlattice reflection signatures of the insulator–metal transition in V 3 O 5 thin films

Nanoelectronic systems that are inspired by the brain are increasingly looking to insulator–metal transition (IMT) materials as they can mimic the response characteristics of neurons to temperature changes so that these can be used in robotic and computational applications. V 3 O 5 has an insulator–metal transition at ∼430 or ∼80 K higher than VO 2 and provides a unique high-temperature opportunity for these types of applications. Here, in this work, we track the structural evolution of V 3 O 5 thin films across the IMT through conventional selected-area electron diffraction (SAED) and four-dimensional scanning TEM (4D-STEM), correlated with temperature-dependent resistance measurements. SAED patterns show reversible evidence of superlattice reflections associated with the IMT—present below T IMT and absent above it—consistent with the accompanying drop in resistance. At room temperature, nanobeam electron diffraction patterns further reveal three local configurations: (i) type I regions with clean patterns lacking superlattice reflections and spot splitting; (ii) type II regions exhibiting rows of superlattice reflections and split spots indicative of crystallographic variants; and (iii) type III regions with negligible superlattice reflections but larger spot splitting suggestive of overlapping domains of insulating and conducting phases likely driven by local lattice distortions. Upon heating, the superlattice reflections disappear between 413 and 453 K, concurrent with the resistance drop at T IMT , consistent with the emergence of a conducting phase. The overall diffraction geometry remains essentially unchanged up to 573 K, implying that relative domain orientations persist through the transition. These observations reveal nanoscale structural heterogeneity in V 3 O 5 thin films across the IMT and inform operation in regimes where mixed-phase textures are expected. A plausible indexing framework rationalizing the observed geometries is presented in the Discussion section, alongside its limitations and alternative interpretations.

25 ENERGY STORAGE↗
DOE OSTI2025

Prediction of carbon nanostructure mechanical properties and the role of defects using machine learning

Graphene-based nanostructures hold immense potential as strong and lightweight materials, however, their mechanical properties such as modulus and strength are difficult to fully exploit due to challenges in atomic-scale engineering. This study presents a database of over 2,000 pristine and defective nanoscale CNT bundles and other graphitic assemblies, inspired by microscopy, with associated stress–strain curves from reactive molecular dynamics (MD) simulations using the reactive INTERFACE force field (IFF-R). These 3D structures, containing up to 80,000 atoms, enable detailed analyses of structure-stiffness-failure relationships. By leveraging the database and physics- and chemistry-informed machine learning (ML), accurate predictions of elastic moduli and tensile strength are demonstrated at speeds 1,000 to 10,000 times faster than efficient MD simulations. Hierarchical Graph Neural Networks with Spatial Information (HS-GNNs) are introduced, which integrate chemistry knowledge. HS-GNNs as well as extreme gradient boosted trees (XGBoost) achieve forecasts of mechanical properties of arbitrary carbon nanostructures with only 3 to 6% mean relative error. The reliability equals experimental accuracy and is up to 20 times higher than other ML methods. Predictions maintain 8 to 18% accuracy for large CNT bundles, CNT junctions, and carbon fiber cross-sections outside the training distribution. The physics- and chemistry-informed HS-GNN works remarkably well for data outside the training range while XGBoost works well with limited training data inside the training range. The carbon nanostructure database is designed for integration with multimodal experimental and simulation data, scalable beyond 100 nm size, and extendable to chemically similar compounds and broader property ranges. The ML approaches have potential for applications in structural materials, nanoelectronics, and carbon-based catalysts.

Winetrout, Jordan J.↗
DOE OSTI2023

Phase transition in bilayer MoS 2 under tensile loading: a molecular dynamics study

Abstract Molybdenum disulfide (MoS 2 ), especially single-layer MoS 2 , has been experimentally and computationally discovered to exist in several different polymorphs exhibiting various electronic and mechanical properties. The morphology of MoS 2 can be tuned through strain engineering. Molecular dynamics simulations are conducted to systematically study the phase transition of single-layer MoS 2 and bilayer MoS 2 under the uniaxial tensile condition at room temperature. The roles of edge and S-line vacancy are investigated. Phase transitions are always triggered near the edge and vacancy sites. The initiation of the metastable T″ phase can release the tensile stress in the lattice, followed by I4/mmm phase initiation, regardless of the edge conditions. The growth of the I4/mmm phase can cause the local buckling of the MoS 2 plane. With a tilted S-line vacancy, I4/mmm phase is first initiated to reduce the local shear stress accumulated near the vacancy line. Overall, the phase transition mechanism of single layer and bilayer MoS 2 under the uniaxial tensile loading is provided, which guides the future strain engineering of MoS 2 in nanoelectronics applications.

Materials Science↗
DOE OSTI2025

Aging studies on chemical vapor deposition and mechanically exfoliated molybdenum disulfide flakes heated in ambient air

The structural integrity of atomically thin two-dimensional molybdenum disulfide (MoS 2 ) is crucial for high-temperature applications, including nanoelectronics and optoelectronics. This study explores the structural stability and electrical performance, under extended thermal exposure in air, of MoS 2 flakes synthesized via chemical vapor deposition (CVD) and mechanical exfoliation. The MoS 2 flakes, both CVD-grown and mechanically exfoliated, were subjected to heating at 200 °C with a relative humidity of 60(±5)% for a prolonged period and investigated with atomic force microscopy and Raman spectroscopy. This study shows that CVD-grown flakes developed noticeable cracks after prolonged heating, whereas mechanically exfoliated flakes mostly retained their structural integrity. Also, both types of flakes showed a decrease in layer thickness and lateral size over time, with mechanically exfoliated flakes exhibiting a comparatively smaller reduction in substrate coverage area. In addition, MoS 2 -based two-terminal devices were subjected to heating at 150 °C for approximately 1100 h, and their electrical characterization revealed a steady rise in current during constant voltage (5 V) conditions. This study enhances our understanding of MoS 2 stability and provides guidance for improving the reliability of MoS 2 -based devices in high-temperature electronic applications.

2D materials↗
DOE OSTI2021

Epitaxial growth of monolayer PdTe 2 and patterned PtTe 2 by direct tellurization of Pd and Pt surfaces

Two-dimensional (2D) palladium ditelluride (PdTe 2 ) and platinum ditelluride (PtTe 2 ) are two Dirac semimetals, which have fascinating quantum properties such as superconductivity, magnetism and topological order and show the promising applications in future nanoelectronics and optoelectronics. However, the synthesis of PdTe 2 and PtTe 2 monolayers (MLs) is hindered by a strong interlayer coupling and orbital hybridization. Here, in this study, we demonstrate an efficient synthesis of PdTe 2 and PtTe 2 MLs Large-area and high quality MLs of PdTe 2 and patterned PtTe 2 were epitaxially grown on the Pd(111) and Pt(111) surfaces by direct telurization in ultra-high vacuum. This was confirmed by x-ray photoelectron spectroscopy, low energy electron diffraction and scanning tunnelling microscopy. PdTe 2 ML demonstrated high thermal stability showing no decomposition sign after annealing at 470 °C. A well-ordered (2 × 2) PtTe 2 structure with Kagome lattice was observed on Te/Pt(111) surface following annealing at 200 °C in UHV, where the (2 × 2) pattern was formed by Te atom vacancies. PtTe 2 multilayer film was prepared as well, and it demonstrated the excitation of the Dirac plasmons as measured by high-resolution electron energy loss spectroscopy. The direct tellurization offers the simple and reliable protocol for the preparation of the ML of PdTe 2 and patterned PtTe 2 , and this opens new opportunities for quantum phenomena research and for practical optoelectronics applications.

2D materials↗
DOE OSTI2021

Layer and material-type dependent photoresponse in Se 2 /WS 2 vertical heterostructures

Transition metal dichalcogenide (TMD) heterostructures are promising for a variety of applications in photovoltaics and photosensing. Successfully exploiting these heterostructures will require an understanding of their layer-dependent electronic structures. However, there is no experimental data demonstrating the layer-number dependence of photovoltaic effects (PVEs) in vertical TMD heterojunctions. Here, by combining scanning electrochemical cell microscopy (SECCM) with optical probes, we report the first layer-dependence of photocurrents in WSe 2 /WS 2 vertical heterostructures as well as in pristine WS 2 and WSe 2 layers. For WS 2 , we find that photocurrents increase with increasing layer thickness, whereas for WSe 2 the layer dependence is more complex and depends on both the layer number and applied bias (V b ). Further, we find that photocurrents in the WSe 2 /WS 2 heterostructures exhibit anomalous layer and material-type dependent behaviors. Our results advance the understanding of photoresponse in atomically thin WSe 2 /WS 2 heterostructures and pave the way to novel nanoelectronic and optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Artificial intelligence for advanced functional materials: exploring current and future directions

This perspective addresses the topic of harnessing the tools of artificial intelligence (AI) for boosting innovation in functional materials design and engineering as well as discovering new materials for targeted applications in energy storage, biomedicine, composites, nanoelectronics or quantum technologies. It gives a current view of experts in the field, insisting on challenges and opportunities provided by the development of large materials databases, novel schemes for implementing AI into materials production and characterization as well as progress in the quest of simulating physical and chemical properties of realistic atomic models reaching the trillion atoms scale and with near ab initio accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Machine learning-based interatomic potential development and phase transition analysis of ferroelectric hafnium dioxide

The ferroelectric phase (𝑃⁢𝑐⁢𝑎⁢2 1 , which is in orthorhombic symmetry) of hafnium dioxide (HfO 2 ) has gained much attention due to its potential applications in nanoelectronics and advanced memory devices. However, its complex phase behavior under external stimuli, such as pressure and temperature, remains a subject of intense investigation. This study focuses on developing a machine learning-based interatomic potential (MLIP) that is trained with data from density-functional theory (DFT) calculations to simulate phase transitions and mechanical properties of HfO 2 . The developed MLIP predicts lattice parameters, equations of state, bulk and shear moduli, and elastic constants that closely align with DFT predictions for several phases and at various pressures. Once validated, the MLIP is used to investigate the phase transitions of ferroelectric HfO 2 (𝑃⁢𝑐⁢𝑎⁢2 1 ) under both isobaric and constant stress conditions at elevated temperatures ranging from 200 to 2500 K. We used several complementary methods, including local symmetry identification, radial distribution function, and x-ray diffraction characterization, to identify interesting phase transitions among several competitive hafnia phases predicted from our simulations. The suggested methods uniformly reveal that under pure deviatoric condition, the system favors a transition from the orthorhombic 𝑃⁢𝑐⁢𝑎⁢2 1 phase to a tetragonal (𝑃⁢4 2 /𝑛⁢𝑚⁢𝑐) phase, whereas a zero stress condition drives the system from the 𝑃⁢𝑐⁢𝑎⁢2 1 phase to another orthorhombic (𝑃⁢𝑏⁢𝑐⁢𝑛) phase. These findings provide crucial insights into stress and temperature-induced phase behavior of hafnia, guiding future experimental and theoretical studies for optimizing hafnia-based ferroelectric devices.

Ferroelectric HfO2↗
DOE OSTI2021

Correlation Between Corrugation-Induced Flexoelectric Polarization and Conductivity of Low-Dimensional Transition Metal Dichalcogenides

The tunability of polar and semiconducting properties of low-dimensional transition metal dichalcogenides (TMDs) have propelled them to the forefront of fundamental and applied physical research. These materials can vary their electrophysical properties from nonpolar to ferroelectric, and from direct-band semiconducting to metallic. In addition to classical controlling factors, such as field effect, composition, and doping, new degrees of freedom emerge in TMDs due to the curvature-induced electron redistribution and the associated changes in electronic properties. Here we theoretically explore the elastic and electric fields, flexoelectric polarization and free charge density for a TMD nanoflake placed on a rough substrate with a sinusoidal corrugation profile. Finite element modelling results for different flake thickness and corrugation depth yield insights into the flexoelectric nature of the out-of-plane electric polarization and establish the unambiguous correlation between the polarization and static conductivity modulation. The modulation is caused by the coupling between the deformation potential and inhomogeneous elastic strains, which evolve in the TMD nanoflake due to the adhesion between the flake surface and corrugated substrate. We reveal a pronounced maximum in the thickness dependences of the electron and hole conductivity of MoS 2 and MoTe 2 nanoflakes placed on a corrugated substrate, which opens the way for the optimization of their geometry towards significant improvement in their polar and electronic properties, necessary for advanced applications in nanoelectronics and memory devices. Specifically, the obtained results can be useful for the development of nanoscale straintronic devices based on the bended MoS 2 , MoTe 2 , and MoSTe nanoflakes, such as diodes and bipolar transistors with a bending-controllable sharpness of p-n junctions.

42 ENGINEERING↗
DOE OSTI2020

Protected helical transport in magnetically doped quantum wires: Beyond the one-dimensional paradigm

One-dimensional (1D) quantum wires, which are functionalized by magnetic ad-atoms, can host ballistic helical transport. Helicity protects transport from an undesirable influence of material imperfections and makes the magnetically doped wire very promising elements for nanoelectronics and spintronics. However, fabricating purely 1D conductors is experimentally very challenging and not always feasible. In this paper, we show that the protected helical transport can exist even inquasi-1D wires. We model the quasi-1D magnetically doped wire as two coupled dense 1D Kondo chains. Each chain consists of itinerant electrons interacting with localized quantum magnetic moments - Kondo impurities. We have analyzed the regimes of weak-, intermediate- and strong inter-chain coupling and found conditions necessary for the origin of the aforementioned protected transport. Our results give a push for experimental realizations of the helical states in magnetically doped wires.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Dynamic control of nonequilibrium metal-insulator transitions

Here, we demonstrate a first order metal-insulator phase transition in the repulsive, fully frustrated, single-band Hubbard model as a function of the coupling to a fermion bath. Time dependent manipulation of the bath coupling allows switching between metallic and insulating states both across the phase transition and within the coexistence region. We propose a simple nanoelectronic device for experimentally realizing dynamic control of the bath coupling. Analysis of the device characteristics shows that it can act as a two-terminal memristor.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Simulating transient heat transfer in graphene at finite Knudsen number via the Boltzmann transport equation and molecular dynamics

The phonon Boltzmann transport equation (BTE) with the relaxation time approximation (RTA) scattering model is used to calculate transient temperature profiles in graphene, and the results are compared to analogous molecular dynamics (MD) simulations. For the BTE calculations, the phonon dispersion relation and frequency-dependent scattering rates are obtained from a combination of MD data and semi-empirical power-law expressions for the normal and Umklapp phonon lifetimes. The dimensions and initial temperature conditions of graphene are varied to study the size and temperature dependence of thermal transport physics at the mesoscopic scale. Good quantitative agreement to within 5% is found between the BTE and MD results, over a wide range of temperatures and lengthscales of the temperature variation in the graphene sheet. Small differences are attributed to the inaccuracy of the RTA as applied to graphene, and to neglecting four-phonon scattering in the BTE simulations. The present results may further understanding in applications such as the transient heating of nanoelectronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

GW band structure of monolayer MoS 2 using the SternheimerGW method and effect of dielectric environment

Monolayers of transition-metal dichalcogenides (TMD) hold great promise as future nanoelectronic and optoelectronic devices. An essential feature for achieving high device performance is the use of suitable supporting substrates, which can affect the electronic and optical properties of these two-dimensional (2D) materials. Here, we perform many-body GW calculations using the SternheimerGW method to investigate the quasiparticle band structure of monolayer MoS 2 subject to an effective dielectric screening model, which is meant to approximately describe substrate polarization in real device applications. We show that, within this model, the dielectric screening has a sizeable effect on the quasiparticle band gap, for example the gap renormalization is as large as 250 meV for MoS 2 with model screening corresponding to SiO 2 . Within the G 0 W 0 approximation, we also find that the inclusion of the effective screening induces a direct band gap, in contrast to the unscreened monolayer. We also find that the dielectric screening induces an enhancement of the carrier effective masses by as much as 27% for holes, shifts plasmon satellites, and redistributes quasiparticle weight. Our results highlight the importance of the dielectric environment in the design of 2D TMD-based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetic skyrmion diode: Unidirectional skyrmion motion via symmetry breaking of potential energy barriers

In this work, we realize a magnetic skyrmion diode operated by a unidirectional skyrmion transport that flows in only one direction, which is highly significant for information processing in spintronic and nanoelectronic devices. We easily control the skyrmion transport by engineering asymmetric shapes of geometric structures. Here, we present a simple method to describe the underlying mechanism behind the unidirectional skyrmion transport by characterizing the topography of potential energy surfaces from a purely geometric perspective. Our approach enables a deeper physical insight into skyrmion transport manipulation and efficient design of skyrmion-based devices in geometric structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Ferrorotational domain walls revealed by electric quadrupole second harmonic generation microscopy

Domain walls are ubiquitous in materials that undergo phase transitions driven by spontaneous symmetry breaking. Domain walls in ferroics and multiferroics have received tremendous attention recently due to their emergent properties distinct from their domain counterparts—for example, their high mobility and controllability, as well as their potential applications in nanoelectronics. However, it is extremely challenging to detect, visualize, and study the ferrorotational (FR) domain walls because the FR order, in contrast to ferromagnetism and ferroelectricity, is invariant under both the spatial-inversion and the time-reversal operations and, thus, hardly couple with conventional experimental probes. Here, a FR candidate NiTi⁢O 3 is investigated by ultrasensitive electric quadrupole (EQ) second-harmonic generation rotational anisotropy (SHG RA) to probe the point symmetries of the two degenerate FR domain states, showing their relation by the vertical mirror operations that are broken below the FR critical temperature. We then visualize the real-space FR domains by scanning EQ SHG microscopy, and further, resolve the FR domain walls by revealing a suppressed SHG intensity at the domain walls. By taking local EQ SHG RA measurements, we show the restoration of the mirror symmetry at FR domain walls and prove their unconventional nonpolar nature. In conclusion, our findings not only provide a comprehensive insight into FR domain walls, but also demonstrate a unique and powerful tool for future studies on domain walls of unconventional ferroics both of which pave the way towards future manipulations and applications of FR domain walls.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗