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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.

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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Encapsulated silicene: A robust large-gap topological insulator

The quantum spin Hall (QSH) effect predicted in silicene has raised exciting prospects of new device applications compatible with current microelectronic technology. Efforts to explore this novel phenomenon, however, have been impeded by fundamental challenges imposed by silicene’s small topologically nontrivial band gap and fragile electronic properties susceptible to environmental degradation effects. Here we propose a strategy to circumvent these challenges by encapsulating silicene between transition-metal dichalcogenides (TMDCs) layers. First-principles calculations show that such encapsulated silicene exhibit a two-orders-of-magnitude enhancement in its nontrivial band gap, which is driven by the strong spin–orbit coupling effect in TMDCs via the proximity effect. Moreover, the cladding TMDCs layers also shield silicene from environmental gases that are detrimental to the QSH state in free-standing silicene. In conclusion, the encapsulated silicene represents a novel two-dimensional topological insulator with a robust nontrivial band gap suitable for room-temperature applications, which has significant implications for innovative QSH device design and fabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Flux-Closure Domain Structures in Ferroelectric K 0.5 Na 0.5 NbO 3 Thin Films

Topological domain structures in ferroelectric materials have garnered increasing attention due to their intriguing physical properties and promising applications. While most existing topological structures in ferroelectric perovskite oxides originate from tetragonal or rhombohedral bulk phases, much less is understood about their counterparts in orthorhombic ferroelectrics. Here, in this work, we employ ferroelectric K 0.5 Na 0.5 NbO 3 (KNN) thin films as a model system and leverage phase-field simulations to theoretically predict the static structures and dynamic behaviors of three types of flux-closure domain configurations: in-plane (Type-I), out-of-plane (Type-II), and superdomain (Type-III) flux-closure structures. We systematically investigate the effects of finite size, misfit strains, and electrical boundary conditions on the formation and switching of these topological structures. For the Type-I structure, size reduction or small misfit strain facilitates a transition of the flux-closure pattern to polar vortices. Type-II structures emerge under open-circuit electrical boundary conditions of the film, forming at the junctions of specific domain walls with the film surface or the film–substrate interface. The formation mechanisms of these two flux-closure structures are rationalized from an energy perspective. We demonstrated switching capabilities of Type-II and Type-III structures by obtaining polarization–electric field hysteresis loops. Our simulations also reveal a reversible electric-field-induced transition between the orthorhombic and rhombohedral ferroelectric phases with a checkerboard domain pattern, during which the integrity of the flux-closure structure is preserved. These findings provide theoretical insights and practical guidance for identifying and manipulating topological structures in low-symmetry ferroelectrics, paving the way for developing energy-efficient microelectronic devices based on topological structures.

P-E loop↗
DOE OSTI2025

Encapsulation of Monolayer 2D Materials Using Kinetic Energy-Controlled Pulsed Laser Deposition

The integration of monolayer (ML) two-dimensional (2D) materials into next-generation microelectronics, optoelectronics, and sensors is hindered by their sensitivity to environmental exposure. Deposition of additional layers for encapsulation or growth on ML 2D materials by versatile but energetic plasma techniques such as pulsed laser deposition (PLD) has not been considered at the monolayer level because of potential damage caused by hyperthermal species with kinetic energies (KEs) exceeding the threshold displacement energy (TDE) of the ML. Here, we describe a general strategy to understand and mitigate damage during PLD by reducing the incident KE of ablated species below the TDE of the 2D monolayer using background gas collisions. Ion flux diagnostics, combined with in situ Raman spectroscopy of monolayer graphene during PLD of amorphous boron nitride (a-BN) as a dielectric encapsulation layer, show that damage is primarily correlated with fast ions that penetrate the background gas in accordance with Beer’s Law and are often overlooked in ICCD imaging due to the dominance of the bright, delayed plasma luminescence. Significantly, if fast ions are eliminated and a ∼2 nm-thick a-BN layer is “soft landed”, the monolayer graphene is effectively protected from damage by high KE species in the boron nitride plasma plume. Deposited a-BN films display a characteristic dielectric constant of 3.6 at 100 kHz and tunable charge injection properties. Our results enable PLD as a viable option for encapsulation and thin film growth onto ML 2D materials, with implications for both fundamental research and device integration.

2D materials↗
DOE OSTI2026

Programmable Phase Selection between Altermagnetic and Noncentrosymmetric Polymorphs of MnTe on InP via Molecular Beam Epitaxy

Phase selecting nearly degenerate crystalline polymorphs during epitaxial growth can be challenging yet critical to targeting physical properties for specific applications. Here, we establish how phase selectivity of altermagnetic and noncentrosymmetric polymorphs of MnTe can be programmed by subtle changes to the surface of lattice-matched InP substrates in molecular beam epitaxy growth. Bulk altermagnetic MnTe is thermodynamically stable in the hexagonal NiAs-structure and is synthesized here on the polar (111)A surface (In-terminated) of InP, while the noncentrosymmetric, cubic ZnS-structure with wide band gap (>3 eV), which epitaxially matches III–V materials, is stabilized on the (111)B surface (P-terminated). Electron microscopy, X-ray photoemission spectroscopy, and reflection high-energy electron diffraction indicate that phase selection is triggered at the interface and proceeds along the growing surface. First-principles calculations suggest that interfacial termination and strain have a significant effect on the interfacial energy; stabilizing the NiAs polymorph on the In-terminated surface and the ZnS structure on the P-terminated surface. Here, selectively grown, high-quality, phase pure films of both MnTe polymorphs will enable our understanding of the novel properties of these materials, thereby facilitating their use in new applications ranging from spintronics to microelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Thick Layered Semiconductor Devices with Water Top-Gates: High On–Off Ratio Field-Effect Transistors and Aqueous Sensors

Layered semiconductors show promise as channel materials for field-effect transistors (FETs). Usually, such devices incorporate solid back or top gate dielectrics. Here, we explore deionized (DI) water as a solution top-gate for field-effect switching of layered semiconductors including SnS 2 , MoS 2 , and black phosphorus. The DI water gate is easily fabricated, can sustain rapid bias changes, and its efficient coupling to layered materials provides high on–off current ratios, near-ideal subthreshold swing, and enhanced short-channel behavior even for FETs with thick, bulk-like channels, where such control is difficult to realize with conventional back gating. Screening by the high-k solution gate eliminates hysteresis due to surface and interface trap states and substantially enhances the field-effect mobility. The onset of water electrolysis sets the ultimate limit to DI water gating at large negative gate bias. Measurements in this regime show promise for aqueous sensing, demonstrated here by the amperometric detection of glucose in aqueous solution. In conclusion, DI water gating of layered semiconductors can be harnessed in research on novel materials and devices, and it may with further development find broad applications in microelectronics and sensing.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Nanoscale Resolution of Electric-field Induced Motion in Ionic Diblock Copolymer Thin Films

Understanding the responses of ionic block copolymers to applied electric fields is crucial when targeting applications in areas such as energy storage, microelectronics, and transducers. This work shows that the identity of counterions in ionic diblock copolymers substantially affects their responses to electric fields, demonstrating the importance of ionic species for materials design. In situ neutron reflectometry measurements revealed that thin films containing imidazolium based cationic diblock copolymers, tetrafluoroborate counteranions led to film contraction under applied electric fields, while bromide counteranions drove expansion under similar field strengths. Coarse-grained molecular dynamics simulations were used to develop a fundamental understanding of these responses, uncovering a nonmonotonic trend in thickness change as a function of field strength. Furthermore, this behavior was attributed to elastic responses of microphase separated diblock copolymer chains resulting from variations in interfacial tension of polymer–polymer interfaces due to the redistribution of counteranions in the presence of electric fields.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Controlled Assembly of Upconverting Nanoparticles for Low-Threshold Microlasers and Their Imaging in Scattering Media

Micron-sized lasers fabricated from upconverting nanoparticles (UCNP) coupled to whispering gallery mode (WGM) microresonators can exhibit continuous-wave anti-Stokes lasing useful for tracking cells, environmental sensing, and coherent stimulation of biological activity. The integration of these microlasers into organisms and microelectronics requires even smaller diameters, however, which raises threshold pump powers beyond practical limits for biological applications. To meet the need for low lasing thresholds and high fidelity fabrication methods, we use correlative optical and electron microscopy to uncover the nanoparticle assembly process and structural factors that determine efficient upconverted lasing. We show that 5 μm microspheres with controlled submonolayer UCNP coatings exhibit, on average, 25-fold lower laser thresholds (1.7 ± 0.7 kW/cm 2 ) compared to the mean values of the lowest threshold UCNP lasers, and variability is reduced 30-fold. WGMs are observed in the upconversion spectra for TiO 2 -coated microspheres as small as 3 μm, a size at which optical losses had previously prevented such observations. Finally, we demonstrate that the WGM signatures of these upconverting microlasers can be imaged and distinguished through tissue-mimicking phantoms. These advances will enable the fabrication of more efficient upconverting lasers for imaging, sensing, and actuation in optically complex environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Interface and Thermophysical Properties of R 32 Refrigerant

Driven by the urgent demand for efficient cooling in microelectronics and advanced thermal management systems, difluoromethane (R32/CH 2 F 2 ) has emerged as a promising candidate owing to its favorable thermophysical properties, including high heat transfer efficiency and low viscosity. While bulk properties such as density, viscosity, and thermal conductivity have been widely studied, interfacial properties, including surface tension and interfacial thickness, remain comparatively underexplored, despite their importance in phase-transition dynamics. Here, we perform molecular dynamics (MD) simulations from 180 to 300 K using an optimized transferable force field for fluoropropenes with enhanced electrostatics to assess both bulk and interfacial behavior of R32. Simulations reproduced density within ±2.1%, viscosity within 3.05%, and thermal conductivity within 7.41% of NIST reference data. Heat capacities (C p and C v ) were predicted within 5%. For interfacial properties, surface tension trends were reproduced within 13.58% deviation, and the vapor–liquid coexistence curve closely matched reference data, yielding a critical temperature of 345.7 K (1.6% deviation) and a critical density of 0.397 g/cm 3 (6.4% deviation). Importantly, the vapor–liquid interface exhibited pronounced temperature-dependent broadening across the 180–290 K range. This behavior correlates with increasing molecular kinetic energy, reduction in intermolecular cohesive interactions, and a progressive loss of preferential dipole alignment, which collectively enhance thermal fluctuation amplitudes at elevated temperatures. These validated results provide predictive molecular-level insights, particularly for interfacial properties that remain less characterized. By reducing property prediction errors in key parameters such as critical temperature, this work provides reliable inputs for heat-exchanger and system models. Such correlations can support optimized component sizing, improved performance, and reduced refrigerant charge. Beyond R32, the methodology offers a transferable framework for blended and next-generation low-GWP refrigerants, contributing to sustainable thermal management aligned with the 2027 EU F-Gas regulation and 2030 Kigali Amendment.

Fluids↗
DOE OSTI2018

New Mechanism for Ferroelectricity in the Perovskite Ca 2– x Mn x Ti 2 O 6 Synthesized by Spark Plasma Sintering

Perovskite oxides hosting ferroelectricity are particularly important materials for modern technologies. The ferroelectric transition in the well-known oxides BaTiO 3 and PbTiO 3 is realized by softening of a vibration mode in the cubic perovskite structure. For most perovskite oxides, octahedral-site tilting systems are developed to accommodate the bonding mismatch due to a geometric tolerance factor t = (A–O)/[√2(B–O)] < 1. In the absence of cations having lone-pair electrons, e.g., Bi 3+ and Pb 2+ , all simple and complex A-site and B-site ordered perovskite oxides with a t < 1 show a variety of tilting systems, and none of them become ferroelectric. The ferroelectric CaMnTi 2 O 6 oxide is, up to now, the only one that breaks this rule. It exhibits a columnar A-site ordering with a pronounced octahedral-site tilting and yet becomes ferroelectric at T c ≈ 650 K. Most importantly, the ferroelectricity at T < Tc is caused by an order–disorder transition instead of a displacive transition; this character may be useful to overcome the critical thickness problem experienced in all proper ferroelectrics. Application of this new ferroelectric material can greatly simplify the structure of microelectronic devices. However, CaMnTi2O6 is a high-pressure phase obtained at 7 GPa and 1200 °C, which limits its application. Here we report a new method to synthesize a gram-level sample of ferroelectric Ca 2–x Mn x Ti 2 O 6 , having the same crystal structure as CaMnTi 2 O 6 and a similarly high Curie temperature. The new finding paves the way for the mass production of this important ferroelectric oxide. In conclusion, we have used neutron powder diffraction to identify the origin of the peculiar ferroelectric transition in this double perovskite and to reveal the interplay between magnetic ordering and the ferroelectric displacement at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Control of Directed Self-Assembly in Block Polymers by Polymeric Topcoats

The morphology of a block copolymer thin film is particularly sensitive to its boundary conditions. Lithographic applications of block polymers in the microelectronics and memory device industries require formation of morphologies with perpendicularly oriented domains. Current fabrication targets envisage the creation of dense arrays of structures with domain sizes in the sub-10 nanometer regime. Such length scales can be reached by resorting to block polymers with highly incompatible blocks (and a large Flory-Huggings parameter, x). High-x values, however, generally lead to large differences in the surface energies of the corresponding blocks, thereby interfering with formation of the sought after perpendicularly oriented domains. In this work, a theoretically informed coarse grain model is used to introduce a topcoat strategy that enables control of the orientation of block copolymer domains in highly incompatible block polymer materials. A systematic study of a wide range of polymeric material combinations is presented, and the conditions leading to optimal assembly of perpendicular morphologies are clearly identified. We consider the effect of molecular weight, block polymer film thickness and architecture, and degree of incompatibility. Our results are summarized in the form of generic phase diagrams that should serve as a guide for experimental deployment of the top-coat strategy put forth in this work.

Ramírez-Hernández, Abelardo↗
DOE OSTI2014

Doping against the native propensity of MoS₂: Degenerate hole doping by cation substitution

Layered transition metal dichalcogenides (TMDs) draw much attention as the key semiconducting material for two-dimensional electrical, optoelectronic, and spintronic devices. For most of these applications, both n- and p-type materials are needed to form junctions and support bipolar carrier conduction. However, typically only one type of doping is stable for a particular TMD. For example, molybdenum disulfide (MoS₂) is natively an n-type presumably due to omnipresent electron-donating sulfur vacancies, and stable/controllable p-type doping has not been achieved. The lack of p-type doping hampers the development of charge-splitting p–n junctions of MoS₂, as well as limits carrier conduction to spin-degenerate conduction bands instead of the more interesting, spin-polarized valence bands. Traditionally, extrinsic p-type doping in TMDs has been approached with surface adsorption or intercalation of electron-accepting molecules. However, practically stable doping requires substitution of host atoms with dopants where the doping is secured by covalent bonding. In this work, we demonstrate stable p-type conduction in MoS₂ by substitutional niobium (Nb) doping, leading to a degenerate hole density of ~3 × 10¹⁹ cm⁻³. Structural and X-ray techniques reveal that the Nb atoms are indeed substitutionally incorporated into MoS₂ by replacing the Mo cations in the host lattice. van der Waals p–n homojunctions based on vertically stacked MoS₂ layers are fabricated, which enable gate-tunable current rectification. A wide range of microelectronic, optoelectronic, and spintronic devices can be envisioned from the demonstrated substitutional bipolar doping of MoS₂. From the miscibility of dopants with the host, it is also expected that the synthesis technique demonstrated here can be generally extended to other TMDs for doping against their native unipolar propensity.

molybdenum disulfide↗
DOE OSTI2016

Single-ion adsorption and switching in carbon nanotubes

Single-ion detection has, for many years, been the domain of large devices such as the Geiger counter, and studies on interactions of ionized gasses with materials have been limited to large systems. To date, there have been no reports on single gaseous ion interaction with microelectronic devices, and single neutral atom detection techniques have shown only small, barely detectable responses. Here we report the observation of single gaseous ion adsorption on individual carbon nanotubes (CNTs), which, because of the severely restricted one-dimensional current path, experience discrete, quantized resistance increases of over two orders of magnitude. Only positive ions cause changes, by the mechanism of ion potentialinduced carrier depletion, which is supported by density functional and Landauer transport theory. Lastly, our observations reveal a new single-ion/CNT heterostructure with novel electronic properties, and demonstrate that as electronics are ultimately scaled towards the one-dimensional limit, atomic-scale effects become increasingly important.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Seamless lateral graphene p–n junctions formed by selective in situ doping for high-performance photodetectors

Lateral graphene p–n junctions are important since they constitute the core components in a variety of electronic/photonic systems. However, formation of lateral graphene p–n junctions with a controllable doping levels is still a great challenge due to the monolayer feature of graphene. Herein, by performing selective ion implantation and in situ growth by dynamic chemical vapor deposition, direct formation of seamless lateral graphene p–n junctions with spatial control and tunable doping is demonstrated. Uniform lattice substitution with heteroatoms is achieved in both the boron-doped and nitrogen-doped regions and photoelectrical assessment reveals that the seamless lateral p–n junctions exhibit a distinct photocurrent response under ambient conditions. As ion implantation is a standard technique in microelectronics, our study suggests a simple and effective strategy for mass production of graphene p–n junctions with batch capability and spatial controllability, which can be readily integrated into the production of graphene-based electronics and photonics.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Scaling growth rates for perovskite oxide virtual substrates on silicon

Abstract The availability of native substrates is a cornerstone in the development of microelectronic technologies relying on epitaxial films. If native substrates are not available, virtual substrates - crystalline buffer layers epitaxially grown on a structurally dissimilar substrate - offer a solution. Realizing commercially viable virtual substrates requires the growth of high-quality films at high growth rates for large-scale production. We report the stoichiometric growth of SrTiO 3 exceeding 600 nm hr −1 . This tenfold increase in growth rate compared to SrTiO 3 grown on silicon by conventional methods is enabled by a self-regulated growth window accessible in hybrid molecular beam epitaxy. Overcoming the materials integration challenge for complex oxides on silicon using virtual substrates opens a path to develop new electronic devices in the More than Moore era and silicon integrated quantum computation hardware.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tin-graphene tubes as anodes for lithium-ion batteries with high volumetric and gravimetric energy densities

Limited by the size of microelectronics, as well as the space of electrical vehicles, there are tremendous demands for lithium-ion batteries with high volumetric energy densities. Current lithium-ion batteries, however, adopt graphite-based anodes with low tap density and gravimetric capacity, resulting in poor volumetric performance metric. Here, by encapsulating nanoparticles of metallic tin in mechanically robust graphene tubes, we show tin anodes with high volumetric and gravimetric capacities, high rate performance, and long cycling life. Pairing with a commercial cathode material LiNi0.6Mn0.2Co0.2O2, full cells exhibit a gravimetric and volumetric energy density of 590 W h Kg-1 and 1,252 W h L-1 , respectively, the latter of which doubles that of the cell based on graphite anodes. This work provides an effective route towards lithium-ion batteries with high energy density for a broad range of applications.

25 ENERGY STORAGE↗
DOE OSTI2022

Inelastic phonon transport across atomically sharp metal/semiconductor interfaces

Understanding thermal transport across metal/semiconductor interfaces is crucial for the heat dissipation of electronics. The dominant heat carriers in non-metals, phonons, are thought to transport elastically across most interfaces, except for a few extreme cases where the two materials that formed the interface are highly dissimilar with a large difference in Debye temperature. In this work, we show that even for two materials with similar Debye temperatures (Al/Si, Al/GaN), a substantial portion of phonons will transport inelastically across their interfaces at high temperatures, significantly enhancing interface thermal conductance. Moreover, we find that interface sharpness strongly affects phonon transport process. For atomically sharp interfaces, phonons are allowed to transport inelastically and interface thermal conductance linearly increases at high temperatures. With a diffuse interface, inelastic phonon transport diminishes. Our results provide new insights on phonon transport across interfaces and open up opportunities for engineering interface thermal conductance specifically for materials of relevance to microelectronics.

42 ENGINEERING↗
DOE OSTI2023

Guided anisotropic oxygen transport in vacancy ordered oxides

Abstract Anisotropic and efficient transport of ions under external stimuli governs the operation and failure mechanisms of energy-conversion systems and microelectronics devices. However, fundamental understanding of ion hopping processes is impeded by the lack of atomically precise materials and probes that allow for the monitoring and control at the appropriate time- and length- scales. In this work, using in-situ transmission electron microscopy, we directly show that oxygen ion migration in vacancy ordered, semiconducting SrFeO 2.5 epitaxial thin films can be guided to proceed through two distinctly different diffusion pathways, each resulting in different polymorphs of SrFeO 2.75 with different ground electronic properties before reaching a fully oxidized, metallic SrFeO 3 phase. The diffusion steps and reaction intermediates are revealed by means of ab-initio calculations. The principles of controlling oxygen diffusion pathways and reaction intermediates demonstrated here may advance the rational design of structurally ordered oxides for tailored applications and provide insights for developing devices with multiple states of regulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Redox-enabled electronic interrogation and feedback control of hierarchical and networked biological systems

Abstract Microelectronic devices can directly communicate with biology, as electronic information can be transmitted via redox reactions within biological systems. By engineering biology’s native redox networks, we enable electronic interrogation and control of biological systems at several hierarchical levels: proteins, cells, and cell consortia. First, electro-biofabrication facilitates on-device biological component assembly. Then, electrode-actuated redox data transmission and redox-linked synthetic biology allows programming of enzyme activity and closed-loop electrogenetic control of cellular function. Specifically, horseradish peroxidase is assembled onto interdigitated electrodes where electrode-generated hydrogen peroxide controls its activity. E. coli ’s stress response regulon, oxyRS , is rewired to enable algorithm-based feedback control of gene expression, including an eCRISPR module that switches cell-cell quorum sensing communication from one autoinducer to another—creating an electronically controlled ‘bilingual’ cell. Then, these disparate redox-guided devices are wirelessly connected, enabling real-time communication and user-based control. We suggest these methodologies will help us to better understand and develop sophisticated control for biology.

59 BASIC BIOLOGICAL SCIENCES↗