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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Incorporation of Ti in epitaxial Fe2TiO4 thin films

The titanomagnetites (Fe2-xTixO4, x = 1) are a family of reducible spinel-structure oxides of interest for their favorable magnetic, catalytic, and electrical transport properties. To understand the stability of the system during low temperature deposition, epitaxial thin films of Fe2TiO4 were deposited by molecular beam epitaxy on MgO(001) at 250 – 375°C. The homogeneous incorporation of Ti, Fe valence, and film morphology were all found to be strongly dependent on the oxidation conditions at the low substrate temperatures employed. More oxidizing conditions led to phase separation into epitaxial, faceted Fe3O4 and rutile TiO2. Less oxidizing conditions resulted in polycrystalline films that exhibited Ti segregation to the film surface, as well as mixed Fe valence (Fe3+, Fe2+, Fe0). A narrow window of intermediate oxygen partial pressure during deposition yielded nearly homogeneous Ti incorporation and a large fraction of Fe2+. However, these films were poorly crystallized, and no occupation of tetrahedral sites in the spinel lattice by Fe2+ was detected by x-ray magnetic circular dichroism at the Fe L-edge. After vacuum annealing, a small fraction of Fe2+ was found to occupy tetrahedral sites. Comparison of these results with previous work suggests that the restriction of the deposition conditions to low temperature by the MgO substrate limits the incorporation of Ti into the spinel lattice. This work suggests a path towards obtaining stoichiometric, well-crystallized Fe2TiO4 by MBE by utilizing high substrate temperature and low oxygen partial pressure during deposition on temperature-stable substrates.

Kaspar, Tiffany C.↗
DOE OSTI2022

Remote Epitaxy of III-V Solar Cells via Hydride Vapor Phase Epitaxy

The promise of remote epitaxy, in which epitaxial registry of a film can still be maintained through two-dimensional layers, has emerged from an advanced understanding of the interactions between two dimensional materials and bulk semiconductors. A promising application of this technology is to facilitate substrate reuse in epitaxial III-V systems, which could significantly reduce material cost and improve commercial viability of this high-efficiency photovoltaic technology. In this process the weak van der Waal bonds between the 2D layer and the III-V substrate make separation of epitaxially-grown layers simple and leaves a smooth substrate that can be reused for cost reduction. Here we present a study of growth parameters of GaAs on AlGaAs through a low dimensional carbon interlayer via hydride vapor phase epitaxy (HVPE). We Investigate the effect of various GaAs nucleation conditions such as V/III ratio, temperature and growth rate on film roughness, crystallinity, and degree of epitaxial alignment. We demonstrate growth of single crystal GaAs layer on top of the low dimensional carbon that follow the crystal orientation of the substrate. Surface roughness measured via AFM found that lower V/III ratios result in smoother III-V films grown on the low dimensional carbon, with a lowest RMS of ~60 nm obtained at a V/III ratio of 5. Growth temperatures are optimized at 650 C, as temperatures below 550 C show non-crystalline growth and higher temperature samples display very rough surfaces. Additionally, we investigate HVPE growth on various forms of low-dimensional carbon including transferred graphene, CVD-grown graphene, and MOCVD-growth amorphous carbon and find the latter to be most well suited for III-V growth as this method results in cleaner interface and potential for direct, large-area coverage. We also identify techniques to mitigate surface degradation in carbon layers as a function of both exposure time and growth environment by analyzing surface changes via x-ray reflectivity. We show growth of heteroepitaxial III-V solar cells on carbon interlayers and preliminary cell results, which are currently limited to 4% efficiency under one sun.

AlGaAs↗
DOE OSTI2019

Epitaxial growth and atomic arrangement in Fe2CrO4 on crystal symmetry matched (001) MgAl2O4

We report on the chemical, structural, and optical properties of molecular beam epitaxy (MBE) synthesized thin films of multifunctional Fe2CrO4 on (001)-oriented MgAl2O4 (MAO). Substrate temperatures near 500 °C are required to obtain smooth films with the expected out-of-plane (OOP) lattice parameter. Mg diffusion from the MAO substrate is kinetically suppressed up to 500 °C. We discuss anti-phase boundaries in symmetry matched epitaxial systems. This research provides new insight into the epitaxial growth and crystalline properties of crystal-symmetry-matched Fe2CrO4/MAO(001) heterostructures.

Scafetta, Mark↗
DOE OSTI2022

Plasma-Assisted Epitaxy of Piezoelectric Sc x Al 1-x N Films on Sapphire for Use in Harsh-Environment Microwave Acoustic Sensors

The Sc x Al 1-x N wurtzite structure has been shown theoretically and experimentally to exhibit significantly higher piezoelectric coupling compared to pure AlN. In this work, a plasma-assisted epitaxial growth method has been used to synthesize epitaxial (0002) Sc x Al 1-x N films on c-sapphire substrates from x = 0.07 to 0.30 by co-evaporating high-purity Sc and Al sources in the presence of a nitrogen plasma generated by an RF plasma source. Epitaxial Sc x Al 1-x N films with highly oriented (0002) grains and in-plane registry were produced on c-sapphire substrates that were pre-exposed to the nitrogen plasma to form an oxynitride seed layer. Growth of Sc x Al 1-x N films was carried out at 930°C under both metal-rich and N-rich conditions using precisely controlled Sc, Al, and N-plasma fluxes. Metal-rich depositions yielded non-(0002)-oriented Sc x Al 1-x N grains and intermetallic ScAl grains. Nitrogen-rich growth with a Sc/Al flux ratio of 1/3 produced the best (0002) epitaxy as determined by x-ray diffraction analysis. Surface acoustic wave resonator (SAWR) devices were fabricated from 500-nm-thick Sc x Al 1-x N and AlN films to extract their electromechanical coupling coefficients, k 2 . As the Sc concentration in the films increases, the degree of (0002) epitaxy is reduced, yet the value of k 2 increases becasue there is more Sc in the wurzite lattice despite the decreased level of (0002) grain alignment. As a result, the use of a 10-nm-thick Si x N y capping layer on top of the Sc x Al 1-x N films aids in preventing etching during SAWR device photolithography and also helps hinder film oxidation up to 800°C.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Band alignment at epitaxial BaSnO 3 /SrTiO 3 (001) and BaSnO 3 /LaAlO 3 (001) heterojunctions

In this work, we have spectroscopically determined the optical bandgaps and band offsets at epitaxial interfaces of BaSnO 3 with SrTiO 3 (001) and LaAlO 3 (001). 28 u.c. BaSnO 3 epitaxial films exhibit direct and indirect bandgaps of 3.56 ± 0.05 eV and 2.93 ± 0.05 eV, respectively. The lack of a significant Burstein-Moss shift corroborates the highly insulating, defect-free nature of the BaSnO 3 films. The conduction band minimum is lower in electron energy in 5 u.c. films of BaSnO 3 than in SrTiO 3 and LaAlO 3 by 0.4 ± 0.2 eV and 3.7 ± 0.2 eV, respectively. This result bodes well for the realization of oxide-based, high-mobility, two-dimensional electron systems that can operate at ambient temperature, since electrons generated in the SrTiO 3 by modulation doping, or at the BaSnO 3 /LaAlO 3 interface by polarization doping, can be transferred to and at least partially confined in the BaSnO 3 film.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Hole-induced electronic and optical transitions in L a 1 - x S r x Fe O 3 epitaxial thin films

We have investigated the electronic and optical properties of epitaxial La 1-x Sr x FeO 3 for 0 ≤ x ≤ 1 prepared by molecular-beam epitaxy. Core-level and valence-band x-ray photoemission features monotonically shift to lower binding energy with increasing x, indicating downward movement of the Fermi level toward the valence-band maximum. Combining valence-band photoemission and O K -edge x-ray absorption data, we map the evolution of the occupied and unoccupied bands and observe a narrowing of the gap, along with a transfer of state density from just below to just above the Fermi level as a result of hole doping. In-plane transport measurements confirm that the material becomes a p -type semiconductor at lower doping levels and exhibits a conversion from semiconducting to metallic behavior at x = 1. As a result, low-energy optical transitions revealed by spectroscopic ellipsometry are explained based on insight from theoretical densities of states and first-principles calculations of optical absorption spectra.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Handbook of Molecular Beam Epitaxy of Oxide Materials: Epitaxial Complex Oxide Growth on Semiconductors

This chapter covers the epitaxy of complex oxides on common inorganic semiconductors. The chapter opens with an introduction, motivating the subject and highlighting key general challenges (Section 6.1). We then proceed to describe the general steps of the growth procedure in Section 6.2, which concludes with an overall discussion about trade-offs and expectation management, with an emphasis on the oxide–semiconductor interface. From there, the text describes oxide growth on the common semiconductors, starting with silicon (Section 6.3), where surface reactions and oxidation are the most challenging aspects. Oxide epitaxy on germanium is described in Section 6.4, which is a less challenging oxide growth scheme on semiconductors. Section 6.5 describes oxide epitaxy on gallium arsenide, one of the more challenging schemes, where interface stability and surface preparation pose key challenges. Finally, in Section 6.6, oxide epitaxy on gallium nitride is described, where the lattice mismatch takes the stage as the key challenge. Altogether, this chapter aims to provide the reader with the practical knowledge, tactics and strategies for oxide epitaxy on semiconductors.

Demkov, Alexander A↗
DOE OSTI2016

Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection

With the ultimate goal of finding new polymorphs through targeted synthesis conditions and techniques, we outline a computational framework to select optimal substrates for epitaxial growth using first principle calculations of formation energies, elastic strain energy, and topological information. To demonstrate the approach, we study the stabilization of metastable VO2 compounds which provides a rich chemical and structural polymorph space. We find that common polymorph statistics, lattice matching, and energy above hull considerations recommends homostructural growth on TiO2 substrates, where the VO2 brookite phase would be preferentially grown on the a-c TiO2 brookite plane while the columbite and anatase structures favor the a-b plane on the respective TiO2 phases. Overall, we find that a model which incorporates a geometric unit cell area matching between the substrate and the target film as well as the resulting strain energy density of the film provide qualitative agreement with experimental observations for the heterostructural growth of known VO2 polymorphs: rutile, A and B phases. The minimal interfacial geometry matching and estimated strain energy criteria provide several suggestions for substrates and substrate-film orientations for the heterostructural growth of the hitherto hypothetical anatase, brookite, and columbite polymorphs. These criteria serve as a preliminary guidance for the experimental efforts stabilizing new materials and/or polymorphs through epitaxy. The current screening algorithm is being integrated within the Materials Project online framework and data and hence publicly available.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of interfacial structures on spin dependent tunneling in epitaxial L1{sub 0}-FePt/MgO/FePt perpendicular magnetic tunnel junctions

Epitaxial FePt(001)/MgO/FePt magnetic tunnel junctions with L1{sub 0}-FePt electrodes showing perpendicular magnetic anisotropy were fabricated by molecular beam epitaxial growth. Tunnel magnetoresistance ratios of 21% and 53% were obtained at 300 K and 10 K, respectively. Our previous work, based on transmission electron microscopy, confirmed a semi-coherent interfacial structure with atomic steps (Kohn et al., APL 102, 062403 (2013)). Here, we show by x-ray photoemission spectroscopy and first-principles calculation that the bottom FePt/MgO interface is either Pt-terminated for regular growth or when an Fe layer is inserted at the interface, it is chemically bonded to O. Both these structures have a dominant role in spin dependent tunneling across the MgO barrier resulting in a decrease of the tunneling magnetoresistance ratio compared with previous predictions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Insight into the epitaxial growth of high optical quality GaAs{sub 1–x}Bi{sub x}

The ternary alloy GaAs{sub 1–x}Bi{sub x} is a potentially important material for infrared light emitting devices, but its use has been limited by poor optical quality. We report on the synthesis of GaAs{sub 1–x}Bi{sub x} epi-layers that exhibit narrow, band edge photoluminescence similar to other ternary GaAs based alloys, e.g., In{sub y}Ga{sub 1–y}As. The measured spectral linewidths are as low as 14 meV and 37 meV at low temperature (6 K) and room temperature, respectively, and are less than half of previously reported values. The improved optical quality is attributed to the use of incident UV irradiation of the epitaxial surface and the presence of a partial surface coverage of bismuth in a surfactant layer during epitaxy. Comparisons of samples grown under illuminated and dark conditions provide insight into possible surface processes that may be altered by the incident UV light. The improved optical quality now opens up possibilities for the practical use of GaAs{sub 1–x}Bi{sub x} in optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Efficient Interlayer Relaxation and Transition of Excitons in Epitaxial and Non-epitaxial MoS2/WS2 Heterostructures

Semiconductor heterostructurs provide a powerful platform for the engineering of excitons. Here we report on the excitonic properties of two-dimensional (2D) heterostructures that consist of monolayer MoS2 and WS2 stacked epitaxially or non-epitaxially in the vertical direction. We find similarly efficient interlayer relaxation and transition of excitons in both the epitaxial and non-epitaxial heterostructures. This is manifested by a two orders of magnitude decrease in the photoluminescence and an extra absorption peak at low energy region of both heterostructures. The MoS2/WS2 heterostructures show weak interlayer coupling and essentially act as an atomic-scale heterojunction with the intrinsic band structures of the two monolayers largely preserved. They are particularly promising for the applications that request efficient dissociation of excitons and strong light absorption, including photovoltaics, solar fuels, photodetectors, and optical modulators. Our results also indicate that 2D heterostructures promise to provide capabilities to engineer excitons from the atomic level without concerns of interfacial imperfection.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Nanoscale phase separation in epitaxial Cr-Mo and Cr-V alloy thin films studied using atom probe tomography: Comparison of experiments and simulation

Tailored metal alloy thin film-oxide interfaces generated using molecular beam epitaxy (MBE) deposition of alloy thin films on a single crystalline oxide substrate can be used for detailed studies of irradiation damage response on the interface structure. However, the presence of nanoscale phase separation in the MBE grown alloy thin films can impact the metal-oxide interface structure. Due to nanoscale domain size of such phase separation, it is very challenging to characterize by conventional techniques. Therefore, laser assisted atom probe tomography (APT) was utilized to study the phase separation in epitaxial Cr{sub 0.61}Mo{sub 0.39}, Cr{sub 0.77}Mo{sub 0.23}, and Cr{sub 0.32}V{sub 0.68} alloy thin films grown by MBE on MgO(001) single crystal substrates. Statistical analysis, namely frequency distribution analysis and Pearson coefficient analysis of experimental data was compared with similar analyses conducted on simulated APT datasets with known extent of phase separation. Thus, the presence of phase separation in Cr-Mo films, even when phase separation was not clearly observed by x-ray diffraction, and the absence of phase separation in the Cr-V film were confirmed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Epitaxial GeSn film formed by solid phase epitaxy and its application to Yb{sub 2}O{sub 3}-gated GeSn metal-oxide-semiconductor capacitors with sub-nm equivalent oxide thickness

Through the technique of solid phase epitaxy (SPE), an epitaxial Ge{sub 0.955}Sn{sub 0.045} film was formed on a Ge substrate by depositing an amorphous GeSn film followed by a rapid thermal annealing at 550 °C. A process that uses a SiO{sub 2} capping layer on the amorphous GeSn film during SPE was proposed and it prevents Sn precipitation from occurring while maintaining a smooth surface due to the reduced surface mobility of Sn atoms. The high-quality epitaxial GeSn film was observed to have single crystal structure, uniform thickness and composition, and tiny surface roughness with root mean square of 0.56 nm. With a SnO{sub x}-free surface, Yb{sub 2}O{sub 3}-gated GeSn metal-oxide-semiconductor (MOS) capacitors with equivalent oxide thickness (EOT) of 0.55 nm were developed. A small amount of traps inside the Yb{sub 2}O{sub 3} was verified by negligible hysteresis in capacitance measurement. Low leakage current of 0.4 A/cm{sup 2} at gate bias of flatband voltage (V{sub FB})-1 V suggests the high quality of the gate dielectric. In addition, the feasibility of using Yb{sub 2}O{sub 3} to well passivate GeSn surface was also evidenced by the small interface trap density (D{sub it}) of 4.02 × 10{sup 11} eV{sup −1} cm{sup −2}, which can be attributed to smooth GeSn surface and Yb{sub 2}O{sub 3} valency passivation. Both leakage current and D{sub it} performance outperform other passivation techniques at sub-nm EOT regime. The proposed epitaxial GeSn film along with Yb{sub 2}O{sub 3} dielectric paves an alternative way to enable high-performance GeSn MOS devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Spectroscopic investigations of band offsets of MgO|Al x Ga 1-x N epitaxial heterostructures with varying AlN content.

Epitaxial (111) Mg0 films were prepared on (0001) Al x Ga 1-x N via molecular-beam epitaxy for x=0 to x=0.67. Valence band offsets of Mg0 to Al x Ga 1-x N were measured using X-ray photoelectron spectroscopy as 1.65 ± 0.07 eV, 1.36 ± 0.05 eV, and1.05 ± 0.09 eV for x=0, 0.28, and 0.67, respectively. This yielded conduction band offsets of 2.75 eV, 2.39 eV, and 1.63 eV for x=0, 0.28, and 0.67, respectively. All band offsets measured between Mg0 and Al x Ga 1-x N provide a > 1 eV barrier height to the semiconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗