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DOE OSTI2024

Epitaxially Grown Single-Crystalline SrTiO 3 Membranes Using a Solution-Processed, Amorphous SrCa 2 Al 2 O 6 Sacrificial Layer

Water-soluble sacrificial layers based on epitaxially-grown, single crystalline (Ca, Sr, Ba) 3 Al 2 O 6 layer are widely used for creating free-standing perovskite oxide membranes. However, obtaining these sacrificial layers with intricate stoichiometry remains a challenge, especially for molecular beam epitaxy (MBE). In this study, we demonstrate the hybrid MBE growth of epitaxial, single crystalline SrTiO 3 films using a solution processed, amorphous SrCa 2 Al 2 O 6 sacrificial layer onto SrTiO 3 (001) substrates. Prior to the growth, the oxygen plasma exposure was used to first create the crystalline SrCa 2 Al 2 O 6 layer with well-defined surface crystallinity. Utilizing reflection high energy electron diffraction, x-ray diffraction, and atomic force microscopy, we observe an atomic layer-by-layer growth of epitaxial, single crystalline SrTiO 3 film on the SrCa 2 Al 2 O 6 layer with atomically smooth surfaces. The SrCa 2 Al 2 O6 layer was subsequently dissolved in de-ionized water to create free-standing SrTiO3 membranes that were transferred onto a metal-coated Si wafer. Membranes created with Sr-deficiency revealed ferroelectric-like behavior measured using piezo force microscopy whereas stoichiometric films remained paraelectric-like. Furthermore, these findings underscore the viability of using ex-situ deposited amorphous SrCa2Al2O6 for epitaxial, single crystalline growth, as well as the importance of point defects in determining the ferroic properties in membranes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2011

Femtosecond laser-induced crystallization of amorphous Sb{sub 2}Te{sub 3} film and coherent phonon spectroscopy characterization and optical injection of electron spins

A femtosecond laser-irradiated crystallizing technique is tried to convert amorphous Sb{sub 2}Te{sub 3} film into crystalline film. Sensitive coherent phonon spectroscopy (CPS) is used to monitor the crystallization of amorphous Sb{sub 2}Te{sub 3} film at the original irradiation site. The CPS reveals that the vibration strength of two phonon modes that correspond to the characteristic phonon modes (A{sub 1g}{sup 1} and E{sub g}) of crystalline Sb{sub 2}Te{sub 3} enhances with increasing laser irradiation fluence (LIF), showing the rise of the degree of crystallization with LIF and that femtosecond laser irradiation is a good post-treatment technique. Time-resolved circularly polarized pump-probe spectroscopy is used to investigate electron spin relaxation dynamics of the laser-induced crystallized Sb{sub 2}Te{sub 3} film. Spin relaxation process indeed is observed, confirming the theoretical predictions on the validity of spin-dependent optical transition selection rule and the feasibility of transient spin-grating-based optical detection scheme of spin-plasmon collective modes in Sb{sub 2}Te{sub 3}-like topological insulators.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Structural relaxation in amorphous oxide semiconductor, a-In-Ga-Zn-O

Amorphous In-Ga-Zn-O (a-IGZO) is expected as a backplane transistor material to drive next-generation flat-panel and flexible displays. It has been elucidated that thermal annealing even at low temperatures <200 deg. C reduces deep subgap defects and those at {>=}300 deg. C further improve device characteristics, stability, and uniformity. These temperatures are much lower than the reported crystallization temperature (T{sub X}{approx} 600 deg. C). In this work, we investigate effects of thermal annealing on the structural and optical properties of a-IGZO thin films. We performed classical molecular dynamics simulation (CMD) and optical interference analyses including spectroscopic ellipsometry (SE). CMD reproduced the x-ray diffraction pattern of a-IGZO and exhibited a glass transition. Experimentally, it was found that T{sub X} depends largely on deposition methods and conditions, probably due to different chemical compositions. Sputter-deposited a-IGZO films exhibited onset T{sub X}{approx} 600 deg. C and crystalline volume fraction X{sub C} increased linearly from 600 deg. C. 1.2% of film densification occurred even at 600 deg. C due to crystallization. High-temperature in situ SE measurements did not detect a symptom of a glass transition temperature (T{sub g}) presumably because the T{sub X} is close to T{sub g} similar to the case of amorphous metals.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Determination of ion track radii in amorphous matrices via formation of nano-clusters by ion-beam irradiation

We report on a method for the determination of ion track radii, formed in amorphous materials by ion-beam irradiation. The method is based on the addition to an amorphous matrix of a small amount of foreign atoms, which easily diffuse and form clusters when the temperature is sufficiently increased. The irradiation causes clustering of these atoms, and the final separations of the formed clusters are dependent on the parameters of the ion-beam. Comparison of the separations between the clusters that are formed by ions with different properties in the same type of material enables the determination of ion-track radii.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

Nanocrystallization in spark plasma sintered Fe{sub 48}Cr{sub 15}Mo{sub 14}Y{sub 2}C{sub 15}B{sub 6} bulk amorphous alloy

Spark plasma sintering (SPS) is evolving as an attractive process for the processing of multi-component Fe-based bulk amorphous alloys and their in-situ nanocomposites with controlled primary nanocrystallization. Extended Q-range small angle neutron scattering (EQ-SANS) analysis, complemented by x-ray diffraction and transmission electron microscopy, was performed to characterize nanocrystallization behavior of SPS sintered Fe-based bulk amorphous alloys. The SANS experiments show significant scattering for the samples sintered in the supercooled region indicating local structural/compositional changes associated with the profuse nucleation of nanoclusters (∼4 nm). For the samples spark plasma sintered near and above crystallization temperature (>653 °C), the SANS data show the formation of interference maximum indicating the formation and growth of (Fe,Cr){sub 23}C{sub 6} crystallites. The SANS data also indicate the evolution of bimodal crystallite distribution at higher sintering temperatures (above T{sub x1}). The growth of primary nanocrystallites results in impingement of concentration gradient fields (soft impingement effect), leading to non-random nucleation of crystallites near the primary crystallization.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2013

Evolution of structural and magnetic properties of amorphous CoFeB film with thermal annealing

Evolution of structural and magnetic properties of amorphous Co{sub 68}Fe{sub 14}B{sub 18} thin film with thermal annealing has been studied. Initially, the film exhibits a structural relaxation as evidenced by annihilation of excess free volume and an increase in topological short range order. Annealing at 473 K results in precipitation of primary phase followed by formation of boride phase at a still higher temperature of 598 K. Iron preferentially precipitates out in the primary phase, resulting in the formation of bcc Co{sub 58}Fe{sub 41}. This suggests an affinity of Co towards B. Such affinity between Co and B is evidenced even in the as-deposited film, using hard x-ray photoelectron spectroscopy (HAXPES) measurements. As-deposited film exhibits an in-plane uniaxial magnetic anisotropy which disappears at a temperature well beyond crystallization temperature, suggesting that the origin of anisotropy is mainly a chemical short range order in the system. Variation in the coercivity with thermal annealing can be understood in terms of random anisotropy model. Precise measurement of Fe self-diffusion using neutron reflectivity shows that diffusion length associated with annihilation of excess free volume in the film is about 0.5 nm. This agrees with the length scale of structural fluctuations in amorphous alloys. Secondary ion mass spectrometry measurements show that thermal annealing results in depletion of B in the region of the interface with the substrate, with associated faster Fe diffusion in this region. This faster diffusion of Fe may be a possible cause of preferential crystallization of the film in the interfacial region as seen in some earlier studies.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Preferred orientation of nanoscale order at the surface of amorphous Ge{sub 2}Sb{sub 2}Te{sub 5} films

We report evidence that as-deposited amorphous Ge{sub 2}Sb{sub 2}Te{sub 5} thin films contain nanoscale clusters that exhibit a preferred orientation, attributed to the earliest stages of heterogeneous nucleation. Fluctuation transmission electron microscopy reveals structural order in the samples, but (220)-related contributions are suppressed. When homogeneous nucleation is promoted via electron bombardment, the sample remains diffraction amorphous but the (220) contribution appears. We simulated data for randomly oriented nanoscale order using ab initio molecular-dynamics models of Ge{sub 2}Sb{sub 2}Te{sub 5}. The simulated (220) contribution always has larger magnitude than higher-order signals; thus, the lack of the experimental signal indicates a significant preferred orientation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2014

Band gap structure modification of amorphous anodic Al oxide film by Ti-alloying

The band structure of pure and Ti-alloyed anodic aluminum oxide has been examined as a function of Ti concentration varying from 2 to 20 at. %. The band gap energy of Ti-alloyed anodic Al oxide decreases with increasing Ti concentration. X-ray absorption spectroscopy reveals that Ti atoms are not located in a TiO{sub 2} unit in the oxide layer, but rather in a mixed Ti-Al oxide layer. The optical band gap energy of the anodic oxide layers was determined by vacuum ultraviolet spectroscopy in the energy range from 4.1 to 9.2 eV (300–135 nm). The results indicate that amorphous anodic Al{sub 2}O{sub 3} has a direct band gap of 7.3 eV, which is about ∼1.4 eV lower than its crystalline counterpart (single-crystal Al{sub 2}O{sub 3}). Upon Ti-alloying, extra bands appear within the band gap of amorphous Al{sub 2}O{sub 3}, mainly caused by Ti 3d orbitals localized at the Ti site.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Surface smoothing effect of an amorphous thin film deposited by atomic layer deposition on a surface with nano-sized roughness

Previously, Lau (one of the authors) pointed out that the deposition of an amorphous thin film by atomic layer deposition (ALD) on a substrate with nano-sized roughness probably has a surface smoothing effect. In this letter, polycrystalline zinc oxide deposited by ALD onto a smooth substrate was used as a substrate with nano-sized roughness. Atomic force microscopy (AFM) and cross-sectional transmission electron microscopy (XTEM) were used to demonstrate that an amorphous aluminum oxide thin film deposited by ALD can reduce the surface roughness of a polycrystalline zinc oxide coated substrate.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Thermal conductivity of sputtered amorphous Ge films

We measured the thermal conductivity of amorphous Ge films prepared by magnetron sputtering. The thermal conductivity was significantly higher than the value predicted by the minimum thermal conductivity model and increased with deposition temperature. We found that variations in sound velocity and Ge film density were not the main factors in the high thermal conductivity. Fast Fourier transform patterns of transmission electron micrographs revealed that short-range order in the Ge films was responsible for their high thermal conductivity. The results provide experimental evidences to understand the underlying nature of the variation of phonon mean free path in amorphous solids.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Deep-level transient spectroscopy on an amorphous InGaZnO{sub 4} Schottky diode

The first direct measurement is reported of the bulk density of deep states in amorphous IGZO (indium-gallium-zinc oxide) semiconductor by means of deep-level transient spectroscopy (DLTS). The device under test is a Schottky diode of amorphous IGZO semiconductor on a palladium (Pd) Schottky-barrier electrode and with a molybdenum (Mo) Ohmic contact at the top. The DLTS technique allows to independently measure the energy and spatial distribution of subgap states in the IGZO thin film. The subgap trap concentration has a double exponential distribution as a function energy, with a value of ∼10{sup 19} cm{sup −3} eV{sup −1} at the conduction band edge and a value of ∼10{sup 17} cm{sup −3} eV{sup −1} at an energy of 0.55 eV below the conduction band. Such spectral distribution, however, is not uniform through the semiconductor film. The spatial distribution of subgap states correlates well with the background doping density distribution in the semiconductor, which increases towards the Ohmic Mo contact, suggesting that these two properties share the same physical origin.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Intrinsic stress evolution during amorphous oxide film growth on Al surfaces

The intrinsic stress evolution during formation of ultrathin amorphous oxide films on Al(111) and Al(100) surfaces by thermal oxidation at room temperature was investigated in real-time by in-situ substrate curvature measurements and detailed atomic-scale microstructural analyses. During thickening of the oxide a considerable amount of growth stresses is generated in, remarkably even amorphous, ultrathin Al{sub 2}O{sub 3} films. The surface orientation-dependent stress evolutions during O adsorption on the bare Al surfaces and during subsequent oxide-film growth can be interpreted as a result of (i) adsorption-induced surface stress changes and (ii) competing processes of free volume generation and structural relaxation, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Valence and conduction band offsets at amorphous hexagonal boron nitride interfaces with silicon network dielectrics

To facilitate the design of heterostructure devices employing hexagonal/sp{sup 2} boron nitride, x-ray photoelectron spectroscopy has been utilized in conjunction with prior reflection electron energy loss spectroscopy measurements to determine the valence and conduction band offsets (VBOs and CBOs) present at interfaces formed between amorphous hydrogenated sp{sup 2} boron nitride (a-BN:H) and various low- and high-dielectric-constant (k) amorphous hydrogenated silicon network dielectric materials (a-SiX:H, X = O, N, C). For a-BN:H interfaces formed with wide-band-gap a-SiO{sub 2} and low-k a-SiOC:H materials (E{sub g} ≅ 8.2−8.8 eV), a type I band alignment was observed where the a-BN:H band gap (E{sub g} = 5.5 ± 0.2 eV) was bracketed by a relatively large VBO and CBO of ∼1.9 and 1.2 eV, respectively. Similarly, a type I alignment was observed between a-BN:H and high-k a-SiC:H where the a-SiC:H band gap (E{sub g} = 2.6 ± 0.2 eV) was bracketed by a-BN:H with VBO and CBO of 1.0 ± 0.1 and 1.9 ± 0.2 eV, respectively. The addition of O or N to a-SiC:H was observed to decrease the VBO and increase the CBO with a-BN:H. For high-k a-SiN:H (E{sub g} = 3.3 ± 0.2 eV) interfaces with a-BN:H, a slightly staggered type II band alignment was observed with VBO and CBO of 0.1 ± 0.1 and −2.3 ± 0.2 eV, respectively. The measured a-BN:H VBOs were found to be consistent with those deduced via application of the commutative and transitive rules to VBOs reported for a-BN:H, a-SiC:H, a-SiN:H, and a-SiO{sub 2} interfaces with Si (100)

36 MATERIALS SCIENCE↗

DOE OSTI2014

Photoluminescence properties and crystallization of silicon quantum dots in hydrogenated amorphous Si-rich silicon carbide films

Silicon quantum dots (QDs) embedded in hydrogenated amorphous Si-rich silicon carbide (α-SiC:H) thin films were realized by plasma-enhanced chemical vapor deposition process and post-annealing. Fluorescence spectroscopy was used to characterize the room-temperature photoluminescence properties. X-ray photoelectron spectroscopy was used to analyze the element compositions and bonding configurations. Ultraviolet visible spectroscopy, Raman scattering, and high-resolution transmission electron microscopy were used to display the microstructural properties. Photoluminescence measurements reveal that there are six emission sub-bands, which behave in different ways. The peak wavelengths of sub-bands P1, P2, P3, and P6 are pinned at about 425.0, 437.3, 465.0, and 591.0 nm, respectively. Other two sub-bands, P4 is red-shifted from 494.6 to 512.4 nm and P5 from 570.2 to 587.8 nm with temperature increasing from 600 to 900 °C. But then are both blue-shifted, P4 to 500.2 nm and P5 to 573.8 nm from 900 to 1200 °C. The X-ray photoelectron spectroscopy analysis shows that the samples are in Si-rich nature, Si-O and Si-N bonds consumed some silicon atoms. The structure characterization displays that a separation between silicon phase and SiC phase happened; amorphous and crystalline silicon QDs synthesized with increasing the annealing temperature. P1, P2, P3, and P6 sub-bands are explained in terms of defect-related emission, while P4 and P5 sub-bands are explained in terms of quantum confinement effect. A correlation between the peak wavelength shift, as well as the integral intensity of the spectrum and crystallization of silicon QDs is supposed. These results help clarify the probable luminescence mechanisms and provide the possibility to optimize the optical properties of silicon QDs in Si-rich α-SiC: H materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Electronic density-of-states of amorphous vanadium pentoxide films: Electrochemical data and density functional theory calculations

Thin films of V{sub 2}O{sub 5} were prepared by sputter deposition onto transparent and electrically conducting substrates and were found to be X-ray amorphous. Their electrochemical density of states was determined by chronopotentiometry and displayed a pronounced low-energy peak followed by an almost featureless contribution at higher energies. These results were compared with density functional theory calculations for amorphous V{sub 2}O{sub 5}. Significant similarities were found between measured data and computations; specifically, the experimental low-energy peak corresponds to a split-off part of the conduction band apparent in the computations. Furthermore, the calculations approximately reproduce the experimental band gap observed in optical measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Field-induced domain wall motion of amorphous [CoSiB/Pt]{sub N} multilayers with perpendicular anisotropy

Amorphous CoSiB/Pt multilayer is a perpendicular magnetic anisotropy material to achieve high squareness, low coercivity, strong anisotropy, and smooth domain wall (DW) motion, because of the smoother interface compared with crystalline multilayers. For [CoSiB(6 Å)/Pt (14 Å)]{sub N} multilayers with N = 3, 6, and 9, we studied the field-induced DW dynamics. The effective anisotropy constant K{sub 1}{sup eff} is 1.5 × 10{sup 6} erg/cm{sup 3} for all the N values, and the linear increment of coercive field H{sub c} with N gives constant exchange coupling J. By analyzing the field dependence of DW images at room temperature, a clear creep motion with the exponent μ = 1/4 could be observed. Even though the pinning field H{sub dep} slightly increases with N, the pinning potential energy U{sub c} is constant (=35 k{sub B}T) for all the N values. These results imply that the amorphous [CoSiB/Pt]{sub N} multilayers are inherently homogeneous compared to crystalline multilayers. For N ≤ 6, the pinning site density ρ{sub pin} is less than 1000/μm{sup 2}, which is about 1 pinning site per the typical device junction size of 30 × 30 nm{sup 2}. Also, the exchange stiffness constant A{sub ex} is obtained to be 0.48 × 10{sup −6} erg/cm, and the domain wall width is expected to be smaller than 5.5 nm. These results may be applicable for spin-transfer-torque magnetic random access memory and DW logic device applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Understanding the amorphous-to-microcrystalline silicon transition in SiF{sub 4}/H{sub 2}/Ar gas mixtures

We report on the growth of microcrystalline silicon films from the dissociation of SiF{sub 4}/H{sub 2}/Ar gas mixtures. For this growth chemistry, the formation of HF molecules provides a clear signature of the amorphous to microcrystalline growth transition. Depositing films from silicon tetrafluoride requires the removal of F produced by SiF{sub 4} dissociation, and this removal is promoted by the addition of H{sub 2} which strongly reacts with F to form HF molecules. At low H{sub 2} flow rates, the films grow amorphous as all the available hydrogen is consumed to form HF. Above a critical flow rate, corresponding to the full removal of F, microcrystalline films are produced as there is an excess of atomic hydrogen in the plasma. A simple yet accurate phenomenological model is proposed to explain the SiF{sub 4}/H{sub 2} plasma chemistry in accordance with experimental data. This model provides some rules of thumb to achieve high deposition rates for microcrystalline silicon, namely, that increased RF power must be balanced by an increased H{sub 2} flow rate.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Molecular dynamics study of the mechanical loss in amorphous pure and doped silica

Gravitational wave detectors and other precision measurement devices are limited by the thermal noise in the oxide coatings on the mirrors of such devices. We have investigated the mechanical loss in amorphous oxides by calculating the internal friction using classical, atomistic molecular dynamics simulations. We have implemented the trajectory bisection method and the non-local ridge method in the DL-POLY molecular dynamics simulation software to carry out those calculations. These methods have been used to locate the local potential energy minima that a system visits during a molecular dynamics trajectory and the transition state between any two consecutive minima. Using the numerically calculated barrier height distributions, barrier asymmetry distributions, relaxation times, and deformation potentials, we have calculated the internal friction of pure amorphous silica and silica mixed with other oxides. The results for silica compare well with experiment. Finally, we use the numerical calculations to comment on the validity of previously used theoretical assumptions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗