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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Induced Ferromagnetism at BiFeO 3 /YBa 2 Cu 3 O 7 Interfaces

We report that transition metal oxides (TMOs) exhibit many emergent phenomena ranging from high-temperature superconductivity and giant magnetoresistance to magnetism and ferroelectricity. In addition, when TMOs are interfaced with each other, new functionalities can arise, which are absent in individual components. Here, we report results from first-principles calculations on the magnetism at the BiFeO 3 /YBa 2 Cu 3 O 7 interfaces. By comparing the total energy for various magnetic spin configurations inside BiFeO 3 , we are able to show that a metallic ferromagnetism is induced near the interface. We further develop an interface exchange-coupling model and place the extracted exchange coupling interaction strengths, from the first-principles calculations, into a resultant generic phase diagram. Our conclusion of interfacial ferromagnetism is confirmed by the presence of a hysteresis loop in field-dependent magnetization data. Lastly, the emergence of interfacial ferromagnetism should have implications to electronic and transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2012

The effect of MgO(111) interlayer on the interface phase stability and structure of BaFe{sub 12}O{sub 19}/SiC(0001)

We present a study on the effect of an interlayer of thin MgO(111) film on SiC(0001) on the interface phase stability and structure of the BaFe{sub 12}O{sub 19} (BaM). The 10 nm MgO(111) interlayer followed by the BaM film were grown by molecular beam epitaxy on 6H-SiC. Cross-sectional transmission electron microscopy shows the formation of a magnesium ferrite spinel phase at the interface, and after 25 nm, a well structured BaM film was observed. In addition to the two main phases (Mg-ferrite and BaM), a thin layer of SiOx (2-3 nm) is formed at the SiC interface. In spite of the formation of this amorphous layer, the diffraction studies show that the BaM film is epitaxially grown and it has a single crystal structure. The energy dispersive x-ray analysis from the interface region shows that the MgO layer prevents significant outdiffusion of the Si into the film. Total energy calculations by density functional theory were used to investigate the stability of the various phases and to explain the observed interfacial phases in the studied system.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Interface roughness induced asymmetric magnetic property in sputter-deposited Co/CoO/Co exchange coupled trilayers

The effect of interface roughness on magnetic properties of exchange coupled polycrystalline Co/CoO(t{sub AF})/Co trilayers has been investigated by varying antiferromagnetic layer (CoO) thickness. It has been found that the upper CoO/Co interface becomes rougher with increasing CoO layer thickness, resulting in stronger exchange bias of the upper interface than the lower one. The interfacial exchange coupling is strengthened by the increase of defect-generated uncompensated antiferromagnetic spins; such spins form coupling with spins in the Co layer at the interface. As a result, the CoO layer thickness dependence of exchange bias is much enhanced for the upper Co layer. The transition from anisotropic magnetoresistance to isotropic magnetoresistance for the top Co layer has also been found. This could be attributed to the defects, probably partial thin oxide layers, between Co grains in the top Co layer that leads a switch from spin-orbit scattering related magnetoresistance to spin-dependent electron scattering dominated magnetoresistance.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Tailoring interfacial exchange coupling with low-energy ion beam bombardment: Tuning the interface roughness

By ascertaining NiO surface roughness in a Ni{sub 80}Fe{sub 20}/NiO film system, we were able to correlate the effects of altered interface roughness from low-energy ion-beam bombardment of the NiO layer and the different thermal instabilities in the NiO nanocrystallites. From experiment and by modelling the temperature dependence of the exchange bias field and coercivity, we have found that reducing the interface roughness and changing the interface texture from an irregular to striped conformation enhanced the exchange coupling strength. Our results were in good agreement with recent simulations using the domain state model that incorporated interface mixing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Plasma plume effects on the conductivity of amorphous-LaAlO{sub 3}/SrTiO{sub 3} interfaces grown by pulsed laser deposition in O{sub 2} and Ar

Amorphous-LaAlO{sub 3}/SrTiO{sub 3} interfaces exhibit metallic conductivity similar to those found for the extensively studied crystalline-LaAlO{sub 3}/SrTiO{sub 3} interfaces. Here, we investigate the conductivity of the amorphous-LaAlO{sub 3}/SrTiO{sub 3} interfaces grown in different pressures of O{sub 2} and Ar background gases. During the deposition, the LaAlO{sub 3} ablation plume is also studied, in situ, by fast photography and space-resolved optical emission spectroscopy. An interesting correlation between interfacial conductivity and kinetic energy of the Al atoms in the plume is observed: to assure conducting interfaces of amorphous-LaAlO{sub 3}/SrTiO{sub 3}, the kinetic energy of Al should be higher than 1 eV. Our findings add further insights on mechanisms leading to interfacial conductivity in SrTiO{sub 3}-based oxide heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Enhanced thermal conductivity of polycrystalline aluminum nitride thin films by optimizing the interface structure

The growth-temperature dependency and interface structure effects on the thermal conductivity of the highly textured AlN thin films on (001) Si substrates were systematically studied by characterizing the crystal structures, surface morphologies, interface structures, chemical compositions, and thermal conductivity using x-ray diffraction analysis, atomic force microscopy, high resolution transmission electron microscopy, x-ray photoelectron spectroscopy, and 3-omega method, respectively. By optimizing the interface microstructure and the growth temperature, thermal conductivity of polycrystalline AlN thin films can be greatly enhanced from 9.9 to 26.7 W/mK, when the growth temperature increases from 330 to 560 Degree-Sign C. This achievement is considered to be associated with the diminishment of the amorphous and disordered layer at the AlN/Si interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Phase constitution and interface structure of nano-sized Ag-Cu/AlN multilayers: Experiment and ab initio modeling

Nano-sized Ag-Cu{sub 8nm}/AlN{sub 10nm} multilayers were deposited by reactive DC sputtering on {alpha}-Al{sub 2}O{sub 3}(0001) substrates. Investigation of the phase constitution and interface structure of the multilayers evidences a phase separation of the alloy sublayers into nanosized grains of Ag and Cu. The interfaces between the Ag grains and the quasi-single-crystalline AlN sublayers are semi-coherent, whereas the corresponding Cu/AlN interfaces are incoherent. The orientation relationship between Ag and AlN is constant throughout the entire multilayer stack. These observations are consistent with atomistic models of the interfaces as obtained by ab initio calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Non-conducting interfaces of LaAlO{sub 3}/SrTiO{sub 3} produced in sputter deposition: The role of stoichiometry

We have investigated the properties of interfaces between LaAlO{sub 3} films grown on SrTiO{sub 3} substrates singly terminated by TiO{sub 2}. We used RF sputtering in a high-pressure oxygen atmosphere. The films are smooth, with flat surfaces. Transmission electron microscopy shows sharp and continuous interfaces with some slight intermixing. The elemental ratio of La to Al, measured by the energy dispersive X-ray technique, is found to be 1.07. Importantly, we find these interfaces to be non-conducting, indicating that the sputtered interface is not electronically reconstructed in the way reported for films grown by pulsed laser deposition because of the different interplays among stoichiometry, mixing, and oxygen vacancies.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Observation of two-dimensional p-type dopant diffusion across a p{sup +}-InP/n{sup -}-InGaAs interface using scanning electron microscopy

Scanning electron microscopy (SEM) with potential calculations has been shown to be effective for the detection of p-type dopant diffusion, even across a Zn doped p{sup +}-InP/non-doped n{sup -}-InGaAs/n{sup +}-InP heterojunction. Heterojunction samples were observed using SEM and the electrostatic potential was calculated from Zn concentration profiles obtained by secondary ion mass spectrometry. The sensitivity of SEM for the potential was derived from the SEM observations and potential calculation results. The results were then used to investigate the dependence of the SEM contrast on the Zn diffusion length across the p{sup +}-InP/non-doped n{sup -}-InGaAs interface. Accurate dopant mapping was difficult when the Zn diffusion length was shorter than 30 nm, because the heterojunction affects the potential at the interface. However, accurate dopant mapping was possible when the Zn diffusion length was longer than 30 nm, because the factor dominating the potential variation was not the heterojunction, but rather Zn diffusion 30 nm distant from the interface. Thus, Zn diffusion further than 30 nm from a Zn-doped p{sup +}-InP/non-doped n{sup -}-InGaAs interface can be effectively detected by secondary electron (SE) imaging. SE imaging with potential calculations can be widely used for accurate dopant mapping, even at heterojunctions, and is, therefore, expected to be of significant assistance to the compound semiconductor industry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Atomic-scale chemical quantification of oxide interfaces using energy-dispersive X-ray spectroscopy

Atomic-scale quantification of chemical composition across oxide interfaces is important for understanding physical properties of epitaxial oxide nanostructures. Energy-dispersive X-ray spectroscopy (EDS) in an aberration-corrected scanning transmission electron microscope was used to quantify chemical composition across the interface of ferromagnetic La{sub 0.7}Sr{sub 0.3}MnO{sub 3} and antiferromagnetic BiFeO{sub 3} quantum structure. This research demonstrates that chemical composition at atomic columns can be quantified by Gaussian peak-fitting of EDS compositional profiles across the interface. Cation diffusion was observed at both A- and B-sublattice sites; and asymmetric chemical profiles exist across the interface, consistent with the previous studies.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The silicon/zinc oxide interface in amorphous silicon-based thin-film solar cells: Understanding an empirically optimized contact

The electronic structure of the interface between the boron-doped oxygenated amorphous silicon 'window layer' (a-SiO{sub x}:H(B)) and aluminum-doped zinc oxide (ZnO:Al) was investigated using hard x-ray photoelectron spectroscopy and compared to that of the boron-doped microcrystalline silicon ({mu}c-Si:H(B))/ZnO:Al interface. The corresponding valence band offsets have been determined to be (-2.87 {+-} 0.27) eV and (-3.37 {+-} 0.27) eV, respectively. A lower tunnel junction barrier height at the {mu}c-Si:H(B)/ZnO:Al interface compared to that at the a-SiO{sub x}:H(B)/ZnO:Al interface is found and linked to the higher device performances in cells where a {mu}c-Si:H(B) buffer between the a-Si:H p-i-n absorber stack and the ZnO:Al contact is employed.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Understanding of interface structures and reaction mechanisms induced by Ge or GeO diffusion in Al{sub 2}O{sub 3}/Ge structure

The reaction mechanisms at Al{sub 2}O{sub 3}/Ge interfaces with thermal oxidation through the Al{sub 2}O{sub 3} layer have been investigated. X-ray photoelectron spectroscopy reveals that an Al{sub 6}Ge{sub 2}O{sub 13} layer is formed near the interface, and a GeO{sub 2} layer is formed on the Al{sub 2}O{sub 3} surface, suggesting Ge or GeO diffusion from the Ge surface. It is also clarified that the Al{sub 6}Ge{sub 2}O{sub 13} layer is formed by the different mechanism with a small activation energy of 0.2 eV, compared with the GeO{sub 2} formation limited by oxygen diffusion. Formation of Al-O-Ge bonds due to the AlGeO formation could lead appropriate interface structures with high interface qualities.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Electrical properties of Si/Si interfaces by using surface-activated bonding

Electrical properties of n-Si/n-Si, p-Si/n-Si, and p{sup −}-Si/n{sup +}-Si junctions fabricated by using surface-activated-bonding are investigated. The transmission electron microscopy/energy dispersive X-ray spectroscopy of the n-Si/n-Si interfaces reveals no evidence of oxide layers at the interfaces. From the current-voltage (I-V) and the capacitance-voltage (C-V) characteristics of the p-Si/n-Si and p{sup −}-Si/n{sup +}-Si junctions, it is found that the interface states, likely to have formed due to the surface activation process using Ar plasma, have a more marked impact on the electrical properties of the p-Si/n-Si junctions. An analysis of the temperature dependence of the I-V characteristics indicates that the properties of carrier transport across the bonding interfaces for reverse-bias voltages in the p-Si/n-Si and p{sup −}-Si/n{sup +}-Si junctions can be explained using the trap-assisted-tunneling and Frenkel-Poole models, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Barrier height formation in organic blends/metal interfaces: Case of tetrathiafulvalene-tetracyanoquinodimethane/Au(111)

The interface between the tetrathiafulvalene/tetracyanoquinodimethane (TTF-TCNQ) organic blend and the Au(111) metal surface is analyzed by Density Functional Theory calculations, including the effect of the charging energies on the molecule transport gaps. Given the strong donor and acceptor characters of the TTF and TCNQ molecules, respectively, there is a strong intermolecular interaction, with a relatively high charge transfer between the two organic materials, and between the organic layer and the metal surface. We find that the TCNQ LUMO peak is very close to the Fermi level; due to the interaction with the metal surface, the organic molecular levels are broadened, creating an important induced density of interface states (IDIS). We show that the interface energy level alignment is controlled by the charge transfer between TTF, TCNQ, and Au, and by the molecular dipoles created in the molecules because of their deformations when adsorbed on Au(111). A generalization of the Unified-IDIS model, to explain how the interface energy levels alignment is achieved for the case of this blended donor/acceptor organic layer, is presented by introducing matrix equations associated with the Charge Neutrality Levels of both organic materials and with their intermixed screening properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Pressure dependence of Kapitza resistance at gold/water and silicon/water interfaces

We conducted non-equilibrium molecular dynamics simulations to investigate Kapitza length at solid/liquid interfaces under the effects of bulk liquid pressures. Gold and silicon were utilized as hydrophilic and hydrophobic solid walls with different wetting surface behaviors, while the number of confined liquid water molecules was adjusted to obtain different pressures inside the channels. The interactions of solid/liquid couples were reparameterized accurately by measuring the water contact angle of solid substrates. In this paper, we present a thorough analysis of the structure, normal stress, and temperature distribution of liquid water to elucidate thermal energy transport across interfaces. Our results demonstrate excellent agreement between the pressures of liquid water in nano-channels and published thermodynamics data. The pressures measured as normal stress components were characterized using a long cut-off distance reinforced by a long-range van der Waals tail correction term. To clarify the effects of bulk liquid pressures on water structure at hydrophilic and hydrophobic solid surfaces, we defined solid/liquid interface spacing as the distance between the surface and the peak value of the first water density layer. Near the gold surface, we found that interface spacing and peak value of first water density layer were constant and did not depend on bulk liquid pressure; near the silicon surface, those values depended directly upon bulk liquid. Our results reveal that the pressure dependence of Kapitza length strongly depends on the wettability of the solid surface. In the case of the hydrophilic gold surface, Kapitza length was stable despite increasing bulk liquid pressure, while it varied significantly at the hydrophobic silicon surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Reactive ZnO/Ti/ZnO interfaces studied by hard x-ray photoelectron spectroscopy

The chemistry and intermixing at buried interfaces in sputter deposited ZnO/Ti/ZnO thin layers were studied by hard x-ray photoelectron spectroscopy. The long mean free path of the photoelectrons allowed for detailed studies of the oxidation state, band bending effects, and intrinsic doping of the buried interfaces. Oxidation of the Ti layer was observed when ZnO was deposited on top. When Ti is deposited onto ZnO, Zn Auger peaks acquire a metallic character indicating a strong reduction of ZnO at the interface. Annealing of the stack at 200 °C results in further reduction of ZnO and oxidation of Ti. Above 300 °C, oxygen transport from the bulk of the ZnO layer takes place, leading to re-oxidation of ZnO at the interface and further oxidation of Ti layer. Heating above 500 °C leads to an intermixing of the layers and the formation of a Zn{sub x}TiO{sub y} compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The importance of anharmonicity in thermal transport across solid-solid interfaces

Understanding interfacial thermal transport is of great importance for applications like energy devices and thermal management of electronics. Despite the significant efforts in the past few decades, thermal transport across solid-solid interfaces is still not fully understood and cannot be accurately predicted. Anharmonicity is often ignored in many prediction models, such as the mismatch models, the wave-packet method, and the Atomic Green's function. In this paper, we use molecular dynamics to systematically study the role of anharmonicity in thermal transport across solid-solid interfaces. The interatomic interactions are modeled using force constants up to the third order. This model allows controlling the anharmonicity independently by tuning the cubic force constants. The interfacial thermal conductance as a function of anharmonicity inside the materials and that at the interface is studied. We found that the anharmonicity inside the materials plays an important role in the interfacial thermal transport by facilitating the energy communication between different phonon modes. The anharmonicity at the interface has much less impact on the interfacial thermal transport. These results are important to the modification of traditional models to improve their prediction power.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electronic properties of InP (001)/HfO{sub 2} (001) interface: Band offsets and oxygen dependence

Using ab-initio methods, atomic structures and electronic properties of InP (001)/HfO{sub 2} (001) interface are studied within the framework of density functional theory. We examine the InP/HfO{sub 2} model interface electronic structures under varying oxidation conditions. The effects of indium and phosphorous concentrations on interfacial bonding, defect states, band offsets, and the thermodynamic stability at the interface are also investigated. The origin of interfacial gap states in InP (001)/HfO{sub 2} (001) interface are proposed, mainly from the P-rich oxides, which is validated by our experimental work. This highlights the importance of surface passivation prior to high-κ deposition based on the in situ spectroscopic results of atomic layer deposition of HfO{sub 2} on InP.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗