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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2014

Magnetization dynamics and interface studies in ion-beam sputtered Si/CoFeB(8)/MgO(4)/CoFeB(8)/Ta(5) structures

The interface roughness, Boron distribution in bulk CoFeB and at interface, Gilbert damping constant (α), and inhomogeneous broadening in ion-beam sputtered Si/CoFeB(8)/MgO(4)/CoFeB(8)/Ta(5) structures are found to be sensitive to the MgO growth process. The ion-assist and reactive growth processes that result in sharper interfaces of width ∼0.5 nm lead to smaller α of 0.0050 ± 0.0003 and 0.0060 ± 0.0002 and inhomogeneous broadening ΔH{sub 0} of 3 ± 0.3 and 1 ± 0.3 Oe, respectively. On the other hand, the post-oxidation method results in rough interface and higher retention of Boron in CoFeB leading to higher values for α and ΔH{sub 0} as 0.0080 ± 0.0006 and 5 ± 0.3 Oe, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Degenerate Ising model for atomistic simulation of crystal-melt interfaces

One of the simplest microscopic models for a thermally driven first-order phase transition is an Ising-type lattice system with nearest-neighbour interactions, an external field, and a degeneracy parameter. The underlying lattice and the interaction coupling constant control the anisotropic energy of the phase boundary, the field strength represents the bulk latent heat, and the degeneracy quantifies the difference in communal entropy between the two phases. We simulate the (stochastic) evolution of this minimal model by applying rejection-free canonical and microcanonical Monte Carlo algorithms, and we obtain caloric curves and heat capacity plots for square (2D) and face-centred cubic (3D) lattices with periodic boundary conditions. Since the model admits precise adjustment of bulk latent heat and communal entropy, neither of which affect the interface properties, we are able to tune the crystal nucleation barriers at a fixed degree of undercooling and verify a dimension-dependent scaling expected from classical nucleation theory. We also analyse the equilibrium crystal-melt coexistence in the microcanonical ensemble, where we detect negative heat capacities and find that this phenomenon is more pronounced when the interface is the dominant contributor to the total entropy. The negative branch of the heat capacity appears smooth only when the equilibrium interface-area-to-volume ratio is not constant but varies smoothly with the excitation energy. Finally, we simulate microcanonical crystal nucleation and subsequent relaxation to an equilibrium Wulff shape, demonstrating the model's utility in tracking crystal-melt interfaces at the atomistic level.

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

Effect of boron concentration on recombination at the p-Si–Al{sub 2}O{sub 3} interface

We examine the surface passivation properties of Al{sub 2}O{sub 3} deposited on boron-doped planar 〈100〉 crystalline silicon surfaces as a function of the boron concentration. Both uniformly doped and diffused surfaces are studied, with surface boron concentrations ranging from 9.2 × 10{sup 15} to 5.2 × 10{sup 19} cm{sup −3}. Atmospheric pressure chemical vapor deposition and thermal atomic layer deposition are used to deposit the Al{sub 2}O{sub 3} films. The surface recombination rate of each sample is determined from photoconductance measurements together with the measured dopant profiles via numerical simulation, using the latest physical models. These values are compared with calculations based on the interface properties determined from capacitance–voltage and conductance measurements. It is found that the fundamental surface recombination velocity of electrons, S{sub n0}, which describes the chemical passivation of the interface, is independent of the surface boron concentration N{sub s} for N{sub s} ≤ 3 × 10{sup 19} cm{sup −3}, and in excellent agreement with values calculated from the interface state density D{sub it} and capture coefficients c{sub n} and c{sub p} measured on undiffused boron-doped surfaces. We conclude that the physical properties of the Si–Al{sub 2}O{sub 3} interface are independent of the boron dopant concentration over this range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Qualitative link between work of adhesion and thermal conductance of metal/diamond interfaces

We report Time-Domain ThermoReflectance experiments measuring the Thermal Boundary Conductance (TBC) of interfaces between diamond and metal surfaces, based on samples consisting of [111]-oriented diamond substrates with hydrogen or with sp{sup 2} carbon surface terminations created using plasma treatments. In a concurrent theoretical study, we calculate the work of adhesion between Ni, Cu, and diamond interfaces with (111) surface orientation, with or without hydrogen termination of the diamond surface, using first-principles electronic structure calculations based on density functional theory (DFT). We find a positive correlation between the calculated work of adhesion and the measured conductance of these interfaces, suggesting that DFT could be used as a screening tool to identify metal/dielectric systems with high TBC. We also explain the negative effect of hydrogen on the thermal conductance of metal/diamond interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Interface conditions of two-shot molded parts

The focus of this work is on interfaces of two-shot molded parts. It is well known that e.g. material combination, process parameters and contact area structures show significant effects on the bond strength of multi-component injection molded parts. To get information about the bond strength at various process parameter settings and material combinations a test mold with core back technology was used to produce two-component injection molded tensile test specimens. At the core back process the different materials are injected consecutively, so each component runs through the whole injection molding cycle (two-shot process). Due to this consecutive injection molding processes, a cold interface is generated. This is defined as overmolding of a second melt to a solidified polymer preform. Strong interest lies in the way the interface conditions change during the adhesion formation between the individual components. Hence the interface conditions were investigated by computed tomography and Raman spectroscopy. By analyzing these conditions the understanding of the adhesion development during the multi-component injection molding was improved.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Charge transfer effects of ions at the liquid water/vapor interface

Charge transfer (CT), the movement of small amounts of electron density between non-bonded pairs, has been suggested as a driving force for a variety of physical processes. Herein, we examine the effect of CT on ion adsorption to the water liquid-vapor interface. Using a CT force field for molecular dynamics, we construct a potential of mean force (PMF) for Na{sup +}, K{sup +}, Cl{sup −}, and I{sup −}. The PMFs were produced with respect to an average interface and an instantaneous interface. An analysis of the PMF relative to the instantaneous surface reveals that the area in which the anions experience a free energy minimum is quite narrow, and the cations feel a steeply repulsive free energy near the interface. CT is seen to have only minor effects on the overall free energy profiles. However, the long-ranged effects of ions are highlighted by the CT model. Due to CT, the water molecules at the surface become charged, even when the ion is over 15 Å away from the surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗