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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Iron-assisted growth of anisotropic ZnO nanostructures

Anisotropic nanostructures offer a promising pathway to modulate structure-function relationships of materials. However, the correlation between growth direction of high-quality anisotropic nanostructures, the synthesis conditions and mechanisms controlling their growth, and their magnetic and optical properties remain underexplored. In this study, we developed an iron-assisted anisotropic growth method to form zinc oxide nanostructures on the O-polar (0001̄) surface, resulting in two distinct ZnO-based nanostructures: hand-shaped nanostructures and truncated hexagonal nanopyramids. In contrast to most reports of anisotropic nanostructure synthesis, which primarily focus on morphology control through ligand-ligand interactions, the current study probes the effects of doping on anisotropic growth, and how doping, along with ligand-ligand interactions and facet-specific ligand binding, control nanostructure morphology. The reaction mechanisms leading to formation of these novel structures were thoroughly probed by systematically manipulating synthesis parameters. A two-step formation mechanism was identified: first, a hexagonal platform forms through an initial homogeneous nucleation process, followed by secondary heterogeneous nucleation, which results in metastable secondary nanostructures growing on the oxygen-rich template. Optical and magnetic properties of these Fe/ZnO nanostructures were characterized. Our findings provide a new strategy that uses a magnetic element as a dopant to build new nanostructures of ZnO with controllable size and shape growing on an oxygen-rich crystal plane. These materials could have applications in novel technologies where both optoelectronic and magnetic properties are of interest.

Xuan, Zhengxi↗
DOE OSTI2024

Isolation of Single Donors in ZnO

The shallow donor in zinc oxide (ZnO) is a promising semiconductor spin qubit with optical access. Single indium donors are isolated in a commercial ZnO substrate using plasma focused ion beam (PFIB) milling. Quantum emitters are identified optically by spatial and frequency filtering. The indium donor assignment is based on the optical bound exciton transition energy and magnetic dependence. The emission stability of these single donors in terms of both intensity and frequency, alongside their transition linewidths less than twice the lifetime limit, highlight the promise of single In donors as optically accessible spin qubits. Here, the optical stability of single donors after FIB fabrication is promising for optical device integration required for scalable quantum technologies based on single donors in direct band gap semiconductors.

42 ENGINEERING↗
NASA NTRS1973

Oxidation of organic molecules by photoproduced holes of ZnO.

Two experimental techniques were developed. In the first, an electrochemical method was used with a single crystal ZnO electrode and with the material of interest dissolved in the electrolyte. In the other an electron spin resonance method was used so that measurements related to thermal control coatings could be made with the ZnO in the form of powder, either alone or in formulation of a binder. A simplified model regarding the relationship between the electron density and time is considered.

Sancier, K. M.↗
NASA NTRS1995

ZnO films on /001/-cut (110)-propagating GaAs substrates for surface acoustic wave device applications

A potential application for piezoelectric films substrates is the monolithic integration of surface acoustic wave (SAW) devices with GaAs electronics. Knowledge of the SAW properties of the layered structure is critical for the optimum and accurate design of such devices. The acoustic properties of ZnO films sputtered on /001/-cut group of (110) zone axes-propagating GaAs substrates are investigated in this article, including SAW velocity, effective piezoelectric coupling constant, propagation loss, diffraction, velocity surface, and reflectivity of shorted and open metallic gratings. The measurements of these essential SAW properties for the frequency range between 180 and 360 MHz have been performed using a knife-edge laser probe for film thicknesses over the range of 1.6-4 micron and with films of different grain sizes. The high quality of dc triode sputtered films was observed as evidenced by high K(sup 2) and low attenuation. The measurements of the velocity surface, which directly affects the SAW diffraction, on the bare and metalized ZnO on SiO2 or Si3N4 on /001/-cut GaAs samples are reported using two different techniques: (1) knife-edge laser probe, (2) line-focus-beam scanning acoustic microscope. It was found that near the group of (110) zone axes propagation direction, the focusing SAW property of the bare GaAs changes into a nonfocusing one for the layered structure, but a reversed phenomenon exists near the (100) direction. Furthermore, to some extent the diffraction of the substrate can be controlled with the film thickness. The reflectivity of shorted and open gratings are also analyzed and measured. Zero reflectivity is observed for a shorted grating. There is good agreement between the measured data and theoretical values.

Hickernell, Frederick S.↗
NASA NTRS1999

Orientation Effects in ZnO Films Using Off-Axis Sputtering Deposition

ZnO is a wide-band-gap oxide material and has been used in numerous applications. It is also a good substrate for fabricating GaN-based (a blue laser candidate) devices. Off-axis sputtering technique is one of the best techniques in synthesizing oxide materials because negative ion bombardment and particle kinetic energy is greatly reduced when adatoms condense on substrates. Since the sputtered material from the target arrive on the substrate surface at a 90 deg. configuration, which differs from the normal sputtering geometry, it is expected that the film uniformity and composition distributions will be affected. However, the details of these properties and mechanisms have not been well studied. ZnO films are synthesized on (0001) sapphire and quartz substrates by off-axis sputtering deposition in various oxygen/argon mixture ratios and pressures at different temperatures. Substrates and sputtering sources are placed at three different orientations that are orthogonal to each other. The normal direction of a substrate is parallel to the gravity vector and the other is perpendicular to it. Film thickness profiles at different growth orientations are determined using a profimeter. All films grown at high temperatures have highly textured structures on quartz substrates and epitaxially grow on sapphire substrates. Because of this process, the film surface is very smooth. X-ray diffraction, scanning probe microscopy, and Fourier transfer infrared spectroscopy, and electrical measurements will be used to characterize these films. Detailed results will be discussed in the presentation.

Zhu, Shen↗
NASA NTRS1995

ZnO Films on {001}-Cut <110>-Propagating GaAs Substrates for Surface Acoustic Wave Device Applications

A potential application for piezoelectric films on GaAs substrates is the monolithic integration of surface acoustic wave (SAW) devices with GaAs electronics. Knowledge of the SAW properties of the layered structure is critical for the optimum and accurate design of such devices. The acoustic properties of ZnO films sputtered on {001}-cut <110> -propagating GaAs substrates are investigated in this article, including SAW Velocity effective piezoelectric coupling constant, propagation loss. diffraction, velocity surface, and reflectivity of shorted and open metallic gratings. The measurements of these essential SAW properties for the frequency range between 180 and 360 MHz have been performed using a knife-edge laser probe for film thicknesses over the range of 1.6-4 micron and with films or different grain sizes. The high quality of dc triode sputtered films was observed as evidenced by high K(exp 2) and low attenuation. The measurements of the velocity surface, which directly affects the SAW diffraction, on the bare and metalized ZnO on SiO2, or Si3N4 on {001}-cut GaAs samples are reported using two different techniques: 1) knife-edge laser probe, 2) line-focus-beam scanning acoustic microscope. It was found that near the <110> propagation direction, the focusing SAW property of the bare GaAs changes into a nonfocusing one for the layered structure, but a reversed phenomenon exists near the <100> direction. Furthermore, to some extent the diffraction of the substrate can be controlled with the film thickness. The reflectivity of shorted and open gratings are also analyzed and measured. Zero reflectivity is observed for a shorted grating. There is good agreement between the measured data and theoretical values.

Kim, Yoonkee↗
NASA NTRS2005

Vapor Transport of ZnO in Closed Ampoules

Vapor transport of ZnO by PVT and CVT using carbon, carbon monoxide, and hydrogen as the transport agents was studied. Theoretical calculations of the mass flux were based on equilibrium thermodynamics and 1-D diffusional mass transport. Experimental results were found to be consistent with theoretical predictions. NO apparent kinetic limitations to sublimation were observed. Slow reaction of carbon with ZnO source was found.

Palosz, Witold↗
DOE OSTI2025

Aluminum Boron Nitride Ferroelectric Field-Effect Transistors With ZnO Semiconductor Channel

The discovery of ferroelectricity in hafnium zirconium oxide (HfxZr 1−x O2) and related fluorite materials has spurred interest in ferroelectric devices suitable for integration with silicon integrated circuits (ICs), especially those that can be embedded in the back-end-of-line (BEOL) process. More recently, ferroelectricity has been found in wurtzite aluminum nitride-based materials, such as scandium and boron-doped aluminum nitride (Al 1−x ScxN and Al 1−x BxN). Although these materials currently have undesirably large coercive electric fields, and small breakdown electric field-to-coercive electric field ratio, their low processing temperatures and large remanent polarization offer intriguing possibilities for device applications. Furthermore, we report ferroelectric field-effect transistors (FeFETs) with a 15 nm thick Al0.88B0.12N layer and an 11 nm ZnO semiconductor channel, achieving a memory window >1 V and switching voltages ( V switch ) <±10 V.

42 ENGINEERING↗
DOE OSTI2025

Promotional Effect of ZnO and ZrO 2 in K-Doped Fe Catalysts for CO 2 Hydrogenation to Light Olefins

Promoters play a critical role in tuning the activity and selectivity of Fe catalysts in CO 2 hydrogenation to produce light olefins, which are key building blocks in the petrochemical industry. Herein, by a combined experimental and theoretical approach, we show that high and stable performance of Fe catalysts could be achieved by taking advantage of the promotional effect of both Zn and Zr. Structural characterization indicates that ZnO could improve the dispersion and reducibility of Fe oxides and facilitate the formation of active Fe carbide species, whereas ZrO 2 could stabilize the structure and catalytic performance, especially the selectivity of hydrocarbon products. In situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) experiments suggest that carbonate, bicarbonate, formate, and methoxy are essential intermediates in the CO 2 hydrogenation to hydrocarbon products, including paraffins and olefins. The conversion kinetics of each intermediate species are dependent on the type of promoters as well as the phase structure of the active Fe species. DFT calculations revealed a strong correlation between the formation energy of surface oxygen vacancies and that of Fe carbide species in promoted Fe oxides, in accordance with experimental results. Moreover, the calculated energy profiles of CO 2 hydrogenation over different catalysts indicate that Zn could promote the activation of CO 2 and its transformation to the oxygenate intermediates, while Zr could facilitate the conversion of oxygenates to hydrocarbon precursors. Finally, the discrepancies in the evolution trend of various intermediate species on promoted Fe catalysts in the transient DRIFTS experiments can be rationalized by the differences in energy barriers of elementary or rate limiting steps.

CO2 conversion↗
DOE OSTI2026

Neural network potentials with effective charge separation for non-equilibrium dynamics of ionic solids: a ZnO case study

Developing neural network potentials (NNPs) accurate under non-equilibrium dynamics is challenging, as such systems require extensive sampling beyond equilibrium phases. Here we construct high-fidelity NNPs for zinc oxide (ZnO), a polymorphic ionic solid, using density functional theory (DFT) reference data. To efficiently capture transitional configurations, we combine enhanced-sampling molecular dynamics with empirical potentials, data distillation, and pretraining on short-range atomic energies (A-Train), followed by transfer learning with DFT-relabeled datasets. This hierarchical approach improves transferability across polymorphs and stress states. We further introduce effective charge separation, treating long-range Coulombic terms analytically while short-range residual interactions are learned by the NNP. The optimal effective charges fall in the range 0.5–1.0 q e , consistent with dielectric-screened values derived from formal charges but distinct from Bader estimates. Motivated by this observation, we propose a simple data-driven protocol in which effective charges are optimized by comparing DFT reference energies with explicit Coulomb calculations, without additional NNP training. This strategy improves accuracy and transferability in DFT-level predictions of energies, forces, and stress. Together, these results provide a practical charge-selection framework for robust NNP development in ionic solids, enabling reliable simulation of polymorphic phase transformations and non-equilibrium dynamics.

Chemistry↗
DOE OSTI2025

Accurate point defect energy levels from non-empirical screened range-separated hybrid functionals: The case of native vacancies in ZnO

We use density functional theory (DFT) with non-empirically tuned screened range-separated hybrid (SRSH) functionals to calculate the electronic properties of native zinc and oxygen vacancy point defects in ZnO, and we predict their defect levels for thermal and optical transitions in excellent agreement with available experiments and prior calculations that use empirical hybrid functionals. Furthermore, the ability of this non-empirical first-principles framework to accurately predict quantities of relevance to both bulk- and defect-level spectroscopy enables high-accuracy DFT calculations with non-empirical hybrid functionals for defect physics, at a reduced computational cost.

Defects↗
NASA NTRS1979

Direct observation of voltage barriers in ZnO varistors

Voltage barriers in a ZnO varistor have been imaged by voltage-contrast scanning electron microscopy. They are due to grain boundaries and are capable of supporting voltage differences of up to about 4 V.

Krivanek, O. L.↗
NASA NTRS1999

Pressure Effect in ZnO Films Using Off-Axis Sputtering Deposition

ZnO films are deposited on (0001) sapphire, (001) Si and quartz substrates using the off-axis reactive magnetron sputtering deposition. Based on film thickness measurements, three transport regions of sputtered particles are observed when films are deposited in the pressure regions of 5 mtorr - 150 mtorr. X-ray diffraction, scanning probes microscopy, and electrical measurements are also used to characterize these films. The full width at half maximum of theta rocking curves for epitaxial films is less than 0.5 deg. In textured films, it rises to several degrees. The epitaxial films deposited at high pressure reveal a flat surface with some hexagonal facets. The density of hexagonal facets decreases when the growth pressure is reduced. The resistivity of these epitaxial films also depends on the growth pressures. A relationship between the pressure effects and film properties are discussed.

Zhu, Shen↗