Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Atomic Interface”

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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Mechanisms of Interface Cleaning in Heterostructures Made from Polymer‐Contaminated Graphene

Abstract Heterostructures obtained from layered assembly of 2D materials such as graphene and hexagonal boron nitride have potential in the development of new electronic devices. Whereas various materials techniques can now produce macroscopic scale graphene, the construction of similar size heterostructures with atomically clean interfaces is still unrealized. A primary barrier has been the inability to remove polymeric residues from the interfaces that arise between layers when fabricating heterostructures. Here, the interface cleaning problem of polymer‐contaminated heterostructures is experimentally studied from an energy viewpoint. With this approach, it is established that the interface cleaning mechanism involves a combination of thermally activated polymer residue mobilization and their mechanical actuation. This framework allows a systematic approach for fabricating record large‐area clean heterostructures from polymer‐contaminated graphene. These heterostructures provide state‐of‐the‐art electronic performance. This study opens new strategies for the scalable production of layered materials heterostructures.

Huang, Zhujun↗
DOE OSTI2017

Fine-Tuning Nanoparticle Packing at Water–Oil Interfaces Using Ionic Strength

Nanoparticle-surfactants (NPSs) assembled at water-oil interfaces can significantly lower the interfacial tension and can be used to stabilize liquids. Knowing the formation and assembly and actively tuning the packing of these NPSs is of significant fundamental interest for the interfacial behavior of nanoparticles and of interest for water purification, drug encapsulation, enhanced oil recovery, and innovative energy transduction applications. Here, we demonstrate by means of interfacial tension measurements the high ionic strength helps the adsorption of NPSs to the water-oil interface leading to a denser packing of NPSs at the interface. With the reduction of interfacial area, the phase transitions from a "gas"-like to "liquid" to "solid" states of NPSs in two dimensions are observed. Lastly, we provide the first in situ real-space imaging of NPSs at the water-oil interface by atomic force microcopy.

42 ENGINEERING↗
DOE OSTI2018

Reconstruction-stabilized epitaxy of LaCoO 3 /SrTiO 3 (111) heterostructures by pulsed laser deposition

Unlike widely explored complex oxide heterostructures grown along [001], the study of [111]-oriented heterointerfaces is very limited thus far. One of the main challenges is to overcome the polar discontinuity that hinders the epitaxy of atomically sharp interfaces. Here, by taking LaCoO 3 /SrTiO 3 (111) as a prototype, we show that the reconstruction, which effectively compensates the surface polarity, can stabilize the epitaxy of the heterostructure with polar discontinuity. A reconstructed substrate surface is prepared, while the growth is controlled to form reconstruction on the film surface. To suppress the chemical diffusion across the interface, the growth is interrupted between each unit cell layer to allow the lattice relaxation at a lowered temperature. In this way, high quality two-dimensional growth is realized and the heterointerfaces exhibit sharpness at the atomic scale. As a result, our work provides a path to precisely control the growth of complex oxide heterostructures along polar orientations that exhibit emergent quantum phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A Computational Study of Dicationic Ionic Liquids/CO 2 Interfaces

Our recent studies on CO 2 capture using dicationic ionic liquids (DILs) demonstrated that DILs are promising absorbents for CO 2 uptake especially compared with monocationic ionic liquids (MILs) analogues, in which each cation carries single positive charge in contrast to two unit charges of a dication. However, DILs/CO 2 interfacial properties at the molecular level are still unknown. This work investigated the CO 2 absorption properties of representative DILs, 1-alkyl-3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide, [C n (mim) 2 ](Tf 2 N) 2 (n = 3, 6, 12), using molecular dynamics (MD) simulations. The higher interfacial CO 2 density at DIL than that at MIL interfaces suggests the increased CO 2 interaction sites in DILs. The interfacial CO 2 density also exhibits an alkyl chain length dependence which decreases with the elongation of alkyl chain and proportionally correlates with the content of fluorine atoms at interfaces. Different alkyl chain orientations in DILs were illustrated in contrast to those of MILs; both DILs and CO2 inside DILs exhibit lower diffusivity than MILs, in agreement with the stronger cation–anion binding energy of DILs. Moreover, DILs show a lower H2O and N2 uptake from flue gas compared with MILs, implicating the higher CO 2 /H 2 O and CO 2 /N 2 selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Recordings and Analysis of Atomic Ledge and Dislocation Movements in InGaAs to Nickelide Nanowire Phase Transformation

The formation of low resistance and self‐aligned contacts with thermally stable alloyed phases is a prerequisite for realizing reliable functionality in ultrascaled semiconductor transistors. Detailed structural analysis of the phase transformation accompanying contact alloying can facilitate contact engineering as transistor channels approach a few atoms across. Original in situ heating transmission electron microscopy studies are carried out to record and analyze the atomic scale dynamics of contact alloy formation between Ni and In 0.53 Ga 0.47 As nanowire channels. It is observed that the nickelide reacts on the In 0.53 Ga 0.47 As (111) || Ni 2 In 0.53 Ga 0.47 As (0001) interface with atomic ledge propagation along the Ni 2 In 0.53 Ga 0.47 As direction. Ledges nucleate as a train of strained single‐bilayers and propagate in‐plane as double‐bilayers that are associated with a misfit dislocation of . The atomic structure is reconstructed to explain this phase transformation that involves collective gliding of three Shockley partials in In 0.53 Ga 0.47 As lattice to cancel out shear stress and the formation of misfit dislocations to compensate the large lattice mismatch in the newly formed nickelide phase and the In 0.53 Ga 0.47 As layers. This work demonstrates the applicability of interfacial disconnection (ledge + dislocation) theory in a nanowire channel during thermally induced phase transformation that is typical in metal/III–V semiconductor reactions.

Chen, Renjie↗
DOE OSTI2022

Light sources with bias tunable spectrum based on van der Waals interface transistors

Light-emitting electronic devices are ubiquitous in key areas of current technology, such as data communications, solid-state lighting, displays, and optical interconnects. Controlling the spectrum of the emitted light electrically, by simply acting on the device bias conditions, is an important goal with potential technological repercussions. However, identifying a material platform enabling broad electrical tuning of the spectrum of electroluminescent devices remains challenging. Here, we propose light-emitting field-effect transistors based on van der Waals interfaces of atomically thin semiconductors as a promising class of devices to achieve this goal. We demonstrate that large spectral changes in room-temperature electroluminescence can be controlled both at the device assembly stage –by suitably selecting the material forming the interfaces– and on-chip, by changing the bias to modify the device operation point. Even though the precise relation between device bias and kinetics of the radiative transitions remains to be understood, our experiments show that the physical mechanism responsible for light emission is robust, making these devices compatible with simple large areas device production methods.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomistic observation on diffusion-mediated friction between single-asperity contacts

Super-lubricity, a sliding regime in which friction almost vanishes, has been well-documented with the advent of atomic force microscopy (AFM) and molecular dynamics (MD) simulation due to its enormous implications for manufacturing micro-/nano-electromechanical systems (MEMS/NEMS). Nevertheless, the atomistic mechanisms for super-lubricious behaviors are still elusive, primarily due to a lack of direct observation of interface at atomic resolution during frictional process. Here by using in situ high-resolution transmission electron microscopy (HRTEM) coupled with AFM, we report diffusion-mediated formation of a loosely-packed interfacial layer between two metallic asperities at infinitesimal normal forces, which is responsible for the sliding regime, super-lubricity exhibiting ultra-low friction forces and continuous sliding. By contrast, the loosely-packed interfacial layer vanishes along with the super-lubricity, leading to typical stick-slip friction. Additionally, in situ TEM observation and MD simulations reveals the crucial role that atom diffusion plays in atomic friction, and provides new insights into the fundamental mechanisms of super-lubricity.

42 ENGINEERING↗
DOE OSTI2021

Opportunities in electrically tunable 2D materials beyond graphene: Recent progress and future outlook

The interest in two-dimensional and layered materials continues to expand, driven by the compelling properties of individual atomic layers that can be stacked and/or twisted into synthetic heterostructures. The plethora of electronic properties as well as the emergence of many different quasiparticles, including plasmons, polaritons, trions, and excitons with large, tunable binding energies that all can be controlled and modulated through electrical means, has given rise to many device applications. In addition, these materials exhibit both room-temperature spin and valley polarization, magnetism, superconductivity, piezoelectricity that are intricately dependent on the composition, crystal structure, stacking, twist angle, layer number, and phases of these materials. Initial results on graphene exfoliated from single bulk crystals motivated the development of wide-area, high purity synthesis and heterojunctions with atomically clean interfaces. Now by opening this design space to new synthetic two-dimensional materials “beyond graphene,” it is possible to explore uncharted opportunities in designing novel heterostructures for electrically tunable devices. To fully reveal the emerging functionalities and opportunities of these atomically thin materials in practical applications, this review highlights several representative and noteworthy research directions in the use of electrical means to tune these aforementioned physical and structural properties, with an emphasis on discussing major applications of beyond graphene 2D materials in tunable devices in recent years and an outlook of what is to come in the next decade.

Vincent, Tom (ORCID:0000000159749137)↗
DOE OSTI2016

Local momentum and heat fluxes in transient transport processes and inhomogeneous systems

This work examines existing formalisms for the derivation of microscopic momentum and heat fluxes. Both analytical and simulation results are provided to show that the widely used flux formulas are not applicable to transient transport processes or highly inhomogeneous systems, e.g., materials with atomically sharp interfaces. A method is formulated for formally deriving microscopic momentum and heat fluxes through the integral representation of conservation laws. The resulting flux formulas are mathematically rigorous, fully consistent with the physical concepts of momentum and heat fluxes, and applicable to nonequilibrium transient processes in atomically inhomogeneous systems with general many-body forces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Accurate characterization and understanding of interface trap density trends between atomic layer deposited dielectrics and AlGaN/GaN with bonding constraint theory

Many dielectrics have been proposed for the gate stack or passivation of AlGaN/GaN based metal oxide semiconductor heterojunction field effect transistors, to reduce gate leakage and current collapse, both for power and RF applications. Atomic Layer Deposition (ALD) is preferred for dielectric deposition as it provides uniform, conformal, and high quality films with precise monolayer control of film thickness. Identification of the optimum ALD dielectric for the gate stack or passivation requires a critical investigation of traps created at the dielectric/AlGaN interface. In this work, a pulsed-IV traps characterization method has been used for accurate characterization of interface traps with a variety of ALD dielectrics. High-k dielectrics (HfO{sub 2}, HfAlO, and Al{sub 2}O{sub 3}) are found to host a high density of interface traps with AlGaN. In contrast, ALD SiO{sub 2} shows the lowest interface trap density (<2 × 10{sup 12 }cm{sup −2}) after annealing above 600 °C in N{sub 2} for 60 s. The trend in observed trap densities is subsequently explained with bonding constraint theory, which predicts a high density of interface traps due to a higher coordination state and bond strain in high-k dielectrics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Boosting contact sliding and wear protection via atomic intermixing and tailoring of nanoscale interfaces

Friction and wear cause energy wastage and system failure. Usually, thicker overcoats serve to combat such tribological concerns, but in many contact sliding systems, their large thickness hinders active components of the systems, degrades functionality, and constitutes a major barrier for technological developments. While sub-10-nm overcoats are of key interest, traditional overcoats suffer from rapid wear and degradation at this thickness regime. Using an enhanced atomic intermixing approach, we develop a ~7- to 8-nm-thick carbon/silicon nitride (C/SiN x ) multilayer overcoat demonstrating extremely high wear resistance and low friction at all tribological length scales, yielding ~2 to 10 times better macroscale wear durability than previously reported thicker (~20 to 100 nm) overcoats on tape drive heads. We report the discovery of many fundamental parameters that govern contact sliding and reveal how tuning atomic intermixing at interfaces and varying carbon and SiN x thicknesses strongly affect friction and wear, which are crucial for advancing numerous technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Two-Dimensional Lateral Epitaxy of 2H (MoSe₂)–1T' (ReSe₂) Phases

Two-dimensional (2D) transition metal dichalcogenide (TMDC) heterostructures have been proposed as potential candidates for a variety of applications like quantum computing, neuromorphic computing, solar cells, and flexible field effective transistors. The 2D TMDC heterostructures at the present stage face difficulties being implemented in these applications because of lack of large and sharp heterostructure interfaces. Herein, we address this problem via a CVD technique to grow thermodynamically stable heterostructure of 2H/1T' MoSe₂–ReSe₂ using conventional transition metal phase diagrams as a reference. In this paper, we demonstrate how the thermodynamics of mixing in the MoReSe₂ system during CVD growth dictates the formation of atomically sharp interfaces between MoSe₂ and ReSe₂, which can be confirmed by high-resolution scanning transmission electron microscopy imaging, revealing zigzag selenium-terminated interface between the epitaxial 2H and 1T' lattices. Our work provides useful insights for understanding the stability of 2D heterostructures and interfaces between chemically, structurally, and electronically different phases.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Revealing interfacial disorder at the growth-front of thick many-layer epitaxial graphene on SiC: a complementary neutron and X-ray scattering investigation

Epitaxial graphene on SiC provides both an excellent source of high-quality graphene as well as an architecture to support its application. Although single-layer graphene on Si-face SiC has garnered extensive interest, many-layer graphene produced on C-face SiC could be significantly more robust for enabling applications. Little is known, however, about the structural properties related to the growth evolution at the buried interface for thick many-layer graphene. Using complementary X-ray scattering and neutron reflectivity as well as electron microscopy, we demonstrate that thick many-layer epitaxial graphene exhibits two vastly different length-scales of the buried interface roughness as a consequence of the Si sublimation that produces the graphene. Over long lateral length-scales the roughness is extremely large (hundreds of Å) and it varies proportionally to the number of graphene layers. In contrast, over much shorter lateral length-scales we observe an atomically abrupt interface with SiC terraces. Graphene near the buried interface exhibits a slightly expanded interlayer spacing (~1%) and fluctuations of this spacing, indicating a tendency for disorder near the growth front. Nevertheless, Dirac cones are observed from the graphene while its domain size routinely reaches micron length-scales, indicating the persistence of high-quality graphene beginning just a short distance away from the buried interface. Discovering and reconciling the different length-scales of roughness by reflectivity was complicated by strong diffuse scattering and we provide a detailed discussion of how these difficulties were resolved. The insight from this analysis will be useful for other highly rough interfaces among broad classes of thin-film materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Magnetism and transport properties of zigzag graphene nanoribbons/hexagonal boron nitride heterostructures

Results of ab initio study of magnetism and transport properties of charge carriers in zigzag graphene nanoribbons (ZGNR) on hexagonal boron nitride (h-BN(0001)) substrate are presented within the density functional theory framework. Peculiarities of the interface band structure and its role in the formation of magnetism and transport properties of the ZGNR/h-BN(0001) heterostructure have been studied using two different density functional approximations. The effect of the substrate and graphene nanoribbons width on the low-energy spectrum of π-electrons, local magnetic moments on atoms of interface, and charge carriers mobility in the ZGNR/h-BN(0001) heterostructures have been established for the first time. The regularity consisting in the charge carrier mobility growth with decrease of dimers number in nanoribbon was also established. It is found that the charge carriers mobility in the N-ZGNR/h-BN(0001) (N—number of carbon (C) dimers) heterostructures is 5% higher than in freestanding ZGNR.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Identifying Dense NiSe 2 /CoSe 2 Heterointerfaces Coupled with Surface High-Valence Bimetallic Sites for Synergistically Enhanced Oxygen Electrocatalysis

Constructing heterostructures with abundant interfaces is essential for integrating the multiple functionalities in single entities. Herein, the synthesis of NiSe 2 /CoSe 2 heterostructures with different interfacial densities via an innovative strategy of successive ion injection is reported. The resulting hybrid electrocatalyst with dense heterointerfaces exhibits superior electrocatalytic properties in an alkaline electrolyte, superior to other benchmarks and precious metal catalysts. Advanced synchrotron techniques, post structural characterizations, and density functional theory (DFT) simulations reveal that the introduction of atomic-level interfaces can lower the oxidation overpotential of bimetallic Ni and Co active sites (whereas Ni$^{2+}$ can be more easily activated than Co$^{2+}$) and induce the electronic interaction between the core selenides and surface in situ generated oxides/hydroxides, which play a critical role in synergistically reducing energetic barriers and accelerating reaction kinetics for catalyzing the oxygen evolution. Hence, the heterointerface structure facilitates the catalytic performance enhancement via increasing the intrinsic reactivity of metallic atoms and enhancing the synergistic effect between the inner selenides and surface oxidation species. This work not only complements the understanding on the origins of the activity of electrocatalysts based on metal selenides, but also sheds light on further surface and interfacial engineering of advanced hybrid materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

On a Technique of Studying the Interface Kinetics and Anisotropy of Specific Interfacial Energy Based on Experiments on Migration of Liquid Cylindrical Inclusions in a Crystal under Stationary Thermal Conditions

A method for processing experimental data on the migration of liquid cylindrical inclusions in a crystal under a temperature gradient has been considered on the assumption that the experimental thermal conditions are stationary. Formulas are derived to calculate the degree of interfacial energy anisotropy and relative hindrance of the crystallization and dissolution processes at atomically smooth interface areas based on the shapes of cross sections of cylindrical inclusions migrated perpendicular to the close-packed crystal planes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Optimization of the random multilayer structure to break the random-alloy limit of thermal conductivity

A low lattice thermal conductivity (κ) is desired for thermoelectrics, and a highly anisotropic κ is essential for applications such as magnetic layers for heat-assisted magnetic recording, where a high cross-plane (perpendicular to layer) κ is needed to ensure fast writing while a low in-plane κ is required to avoid interaction between adjacent bits of data. In this work, we conduct molecular dynamics simulations to investigate the κ of superlattice (SL), random multilayer (RML) and alloy, and reveal that RML can have 1–2 orders of magnitude higher anisotropy in κ than SL and alloy. We systematically explore how the κ of SL, RML, and alloy changes relative to each other for different bond strength, interface roughness, atomic mass, and structure size, which provides guidance for choosing materials and structural parameters to build RMLs with optimal performance for specific applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Interface-induced superconductivity in magnetic topological insulators

The interface between two different materials can show unexpected quantum phenomena. Here, in this study, we used molecular beam epitaxy to synthesize heterostructures formed by stacking together two magnetic materials, a ferromagnetic topological insulator (TI) and an antiferromagnetic iron chalcogenide (FeTe). We observed emergent interface-induced superconductivity in these heterostructures and demonstrated the co-occurrence of superconductivity, ferromagnetism, and topological band structure in the magnetic TI layer—the three essential ingredients of chiral topological superconductivity (TSC). The unusual coexistence of ferromagnetism and superconductivity is accompanied by a high upper critical magnetic field that exceeds the Pauli paramagnetic limit for conventional superconductors at low temperatures. These magnetic TI/FeTe heterostructures with robust superconductivity and atomically sharp interfaces provide an ideal wafer-scale platform for the exploration of chiral TSC and Majorana physics.

36 MATERIALS SCIENCE↗