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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 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Growing LaAlO{sub 3}/SrTiO{sub 3} interfaces by sputter deposition

Sputter deposition of oxide materials in a high-pressure oxygen atmosphere is a well-known technique to produce thin films of perovskite oxides in particular. Also interfaces can be fabricated, which we demonstrated recently by growing LaAlO{sub 3} on SrTiO{sub 3} substrates and showing that the interface showed the same high degree of epitaxy and atomic order as is made by pulsed laser deposition. However, the high pressure sputtering of oxides is not trivial and number of parameters are needed to be optimized for epitaxial growth. Here we elaborate on the earlier work to show that only a relatively small parameter window exists with respect to oxygen pressure, growth temperature, radiofrequency power supply and target to substrate distance. In particular the sensitivity to oxygen pressure makes it more difficult to vary the oxygen stoichiometry at the interface, yielding it insulating rather than conducting.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Mechanical behavior of a composite interface: Calcium-silicate-hydrates

The generalized stacking fault (GSF) is a conceptual procedure historically used to assess shear behavior of defect-free crystalline structures through molecular dynamics or density functional theory simulations. We apply the GSF technique to the spatially and chemically complex quasi-layered structure of calcium-silicate-hydrates (C-S-H), the fundamental nanoscale binder within cementitious materials. A failure plane is enforced to calculate the shear traction-displacement response along a composite interface containing highly confined water molecules, hydroxyl groups, and calcium ions. GSF simulations are compared with affine (homogeneous) shear simulations, which allow strain to localize naturally in response to the local atomic environment. Comparison of strength and deformation behavior for the two loading methods shows the composite interface controls bulk shear deformation. Both models indicate the maximum shear strength of C-S-H exhibits a normal-stress dependency typical of cohesive-frictional materials. These findings suggest the applicability of GSF techniques to inhomogeneous structures and bonding environments, including other layered systems such as biological materials containing organic and inorganic interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Band alignment at AlN/Si (111) and (001) interfaces

To advance the development of III-V nitride on silicon heterostructure semiconductor devices, we have utilized in-situ x-ray photoelectron spectroscopy (XPS) to investigate the chemistry and valence band offset (VBO) at interfaces formed by gas source molecular beam epitaxy of AlN on Si (001) and (111) substrates. For the range of growth temperatures (600–1050 °C) and Al pre-exposures (1–15 min) explored, XPS showed the formation of Si-N bonding at the AlN/Si interface in all cases. The AlN/Si VBO was determined to be −3.5 ± 0.3 eV and independent of the Si orientation and degree of interfacial Si-N bond formation. The corresponding AlN/Si conduction band offset (CBO) was calculated to be 1.6 ± 0.3 eV based on the measured VBO and band gap for wurtzite AlN. Utilizing these results, prior reports for the GaN/AlN band alignment, and transitive and commutative rules for VBOs, the VBO and CBO at the GaN/Si interface were determined to be −2.7 ± 0.3 and −0.4 ± 0.3 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Oxygen deficiency induced deterioration in microstructure and magnetic properties at Y{sub 3}Fe{sub 5}O{sub 12}/Pt interface

Transport efficiency of pure spin current across the ferromagnetic films adjacent with a nonmagnetic metal is strongly dependent on the spin mixing conductance, which is very sensitive to atomic-level interface conditions. Here, by the means of advanced electron microscopy techniques, atomic structure, electronic structure, and magnetic properties at Y{sub 3}Fe{sub 5}O{sub 12} (YIG)/Pt interface are detailed characterized to correlate the microstructure and magnetic properties with interfacial transport properties. It is found that the order-disorder structure transformation at the interface is accompanied with oxygen deficiency, thus the reduced iron valence and the break of magnetic atom-O-magnetic atom bridges, which is responsible for superexchange interaction and magnetic order. It is also found that the magnetic moment of interfacial iron ions is decreased. The disorder interfacial layer with suppressed magnetism finally contributes to the declined spin transport efficiency. Our results provide the knowledge to control and manipulate the interfacial structure and properties in order to obtain higher spin transport efficiency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Magnetoelectric coupling and spin-dependent tunneling in Fe/PbTiO{sub 3}/Fe multiferroic heterostructure with a Ni monolayer inserted at one interface

We report on first-principles calculations of a Ni monolayer inserted at one interface in the epitaxial Fe/PbTiO{sub 3}/Fe multiferroic heterostructure, focusing on the magnetoelectric coupling and the spin-dependent transport properties. The results of magnetoelectric coupling calculations reveal an attractive approach to realize cumulative magnetoelectric effects in the ferromagnetic/ferroelectric/ferromagnetic superlattices. The underlying physics is attributed to the combinations of several different magnetoelectric coupling mechanisms such as interface bonding, spin-dependent screening, and different types of magnetic interactions. We also demonstrate that inserting a Ni monolayer at one interface in the Fe/PbTiO{sub 3}/Fe multiferroic tunnel junction is an efficient method to produce considerable tunneling electroresistance effect by modifying the tunnel potential barrier and the interfacial electronic structure. Furthermore, coexistence of tunneling magnetoresistance and tunneling electroresistance leads to the emergence of four distinct resistance states, which can be served as a multistate-storage device. The complicated influencing factors including bulk properties of the ferromagnetic electrodes, decay rates of the evanescent states in the tunnel barrier, and the specific interfacial electronic structure provide us promising opportunities to design novel multiferroic tunnel junctions with excellent performances.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Change in equilibrium position of misfit dislocations at the GaN/sapphire interface by Si-ion implantation into sapphire—I. Microstructural characterization

Much research has been done to reduce dislocation densities for the growth of GaN on sapphire, but has paid little attention to the elastic behavior at the GaN/sapphire interface. In this study, we have examined effects of the addition of Si to a sapphire substrate on its elastic property and on the growth of GaN deposit. Si atoms are added to a c-plane sapphire substrate by ion implantation. The ion implantation results in scratches on the surface, and concomitantly, inhomogeneous distribution of Si. The scratch regions contain a higher concentration of Si than other regions of the sapphire substrate surface, high-temperature GaN being poorly grown there. However, high-temperature GaN is normally grown in the other regions. The GaN overlayer in the normally-grown regions is observed to have a lower TD density than the deposit on the bare sapphire substrate (with no Si accommodated). As compared with the film on an untreated, bare sapphire, the cathodoluminescence defect density decreases by 60 % for the GaN layer normally deposited on the Si-ion implanted sapphire. As confirmed by a strain mapping technique by transmission electron microscopy (geometric phase analysis), the addition of Si in the normally deposited regions forms a surface layer in the sapphire elastically more compliant than the GaN overlayer. The results suggest that the layer can largely absorb the misfit strain at the interface, which produces the overlayer with a lower defect density. Our results highlight a direct correlation between threading-dislocation density in GaN deposits and the elastic behavior at the GaN/sapphire interface, opening up a new pathway to reduce threading-dislocation density in GaN deposits.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Band alignment of HfO{sub 2}/multilayer MoS{sub 2} interface determined by x-ray photoelectron spectroscopy: Effect of CHF{sub 3} treatment

The energy band alignment between HfO{sub 2}/multilayer (ML)-MoS{sub 2} was characterized using high-resolution x-ray photoelectron spectroscopy. The HfO{sub 2} was deposited using an atomic layer deposition tool, and ML-MoS{sub 2} was grown by chemical vapor deposition. A valence band offset (VBO) of 1.98 eV and a conduction band offset (CBO) of 2.72 eV were obtained for the HfO{sub 2}/ML-MoS{sub 2} interface without any treatment. With CHF{sub 3} plasma treatment, a VBO and a CBO across the HfO{sub 2}/ML-MoS{sub 2} interface were found to be 2.47 eV and 2.23 eV, respectively. The band alignment difference is believed to be dominated by the down-shift in the core level of Hf 4d and up-shift in the core level of Mo 3d, or the interface dipoles, which caused by the interfacial layer in rich of F.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The dynamics of femtosecond pulsed laser removal of 20 nm Ni films from an interface

The dynamics of femtosecond laser removal of 20 nm Ni films on glass substrates was studied using time-resolved pump-probe microscopy. 20 nm thin films exhibit removal at two distinct threshold fluences, removal of the top 7 nm of Ni above 0.14 J/cm{sup 2}, and removal of the entire 20 nm film above 0.36 J/cm{sup 2}. Previous work shows the top 7 nm is removed through liquid spallation, after irradiation the Ni melts and rapidly expands leading to tensile stress and cavitation within the Ni film. This work shows that above 0.36 J/cm{sup 2} the 20 nm film is removed in two distinct layers, 7 nm and 13 nm thick. The top 7 nm layer reaches a speed 500% faster than the bottom 13 nm layer at the same absorbed fluence, 500–2000 m/s and 300–700 m/s in the fluence ranges studied. Significantly different velocities for the top 7 nm layer and bottom 13 nm layer indicate removal from an interface occurs by a different physical mechanism. The method of measuring film displacement from the development of Newton's rings was refined so it could be shown that the 13 nm layer separates from the substrate within 70 ps and accelerates to its final velocity within several hundred picoseconds. We propose that removal of the bottom 13 nm is consistent with heterogeneous nucleation and growth of vapor at the Ni-glass interface, but that the rapid separation and acceleration of the 13 nm layer from the Ni-glass interface requires consideration of exotic phases of Ni after excitation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Study of SiO{sub 2}/4H-SiC interface nitridation by post-oxidation annealing in pure nitrogen gas

An alternative and effective method to perform interface nitridation for 4H-SiC metal-oxide-semiconductor (MOS) devices was developed. We found that the high-temperature post-oxidation annealing (POA) in N{sub 2} ambient was beneficial to incorporate a sufficient amount of nitrogen atoms directly into thermal SiO{sub 2}/SiC interfaces. Although N{sub 2}-POA was ineffective for samples with thick thermal oxide layers, interface nitridation using N{sub 2}-POA was achieved under certain conditions, i.e., thin SiO{sub 2} layers (< 15 nm) and high annealing temperatures (>1350°C). Electrical characterizations of SiC-MOS capacitors treated with high-temperature N{sub 2}-POA revealed the same evidence of slow trap passivation and fast trap generation that occurred in NO-treated devices fabricated with the optimized nitridation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Unidirectional oxide hetero-interface thin-film diode

The unidirectional thin-film diode based on oxide hetero-interface, which is well compatible with conventional thin-film fabrication process, is presented. With the metal anode/electron-transporting oxide (ETO)/electron-injecting oxide (EIO)/metal cathode structure, it exhibits that electrical currents ohmically flow at the ETO/EIO hetero-interfaces for only positive voltages showing current density (J)-rectifying ratio of ∼10{sup 5} at 5 V. The electrical properties (ex, current levels, and working device yields) of the thin-film diode (TFD) are systematically controlled by changing oxide layer thickness. Moreover, we show that the oxide hetero-interface TFD clearly rectifies an AC input within frequency (f) range of 10{sup 2} Hz < f < 10{sup 6} Hz, providing a high feasibility for practical applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Graphene-enhanced intermolecular interaction at interface between copper- and cobalt-phthalocyanines

Interfacial electronic structures of copper-phthalocyanine (CuPc), cobalt-phthalocyanine (CoPc), and graphene were investigated experimentally by using photoelectron spectroscopy. While the CuPc/graphene interface shows flat band structure and negligible interfacial dipole indicating quite weak molecule-substrate interaction, the CuPc/CoPc/graphene interface shows a large interfacial dipole and obvious energy level bending. Controlled experiments ruled out possible influences from the change in film structure of CuPc and pure π–π interaction between CoPc and CuPc. Analysis based on X-ray photoelectron spectroscopy and density functional theory reveals that the decrease in the work function for the CuPc/CoPc/graphene system is induced by the intermolecular interaction between CuPc and CoPc which is enhanced owning to the peculiar electronic properties at the CoPc-graphene interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Investigating the electronic properties of Al{sub 2}O{sub 3}/Cu(In,Ga)Se{sub 2} interface

Atomic layer deposited (ALD) Al{sub 2}O{sub 3} films on Cu(In,Ga)Se{sub 2} (CIGS) surfaces have been demonstrated to exhibit excellent surface passivation properties, which is advantageous in reducing recombination losses at the rear metal contact of CIGS thin-film solar cells. Here, we report, for the first time, experimentally extracted electronic parameters, i.e. fixed charge density (Q{sub f}) and interface-trap charge density (D{sub it}), for as-deposited (AD) and post-deposition annealed (PDA) ALD Al{sub 2}O{sub 3} films on CIGS surfaces using capacitance–voltage (C-V) and conductance-frequency (G-f) measurements. These results indicate that the AD films exhibit positive fixed charges Q{sub f} (approximately 10{sup 12} cm{sup −2}), whereas the PDA films exhibit a very high density of negative fixed charges Q{sub f} (approximately 10{sup 13} cm{sup −2}). The extracted D{sub it} values, which reflect the extent of chemical passivation, were found to be in a similar range of order (approximately 10{sup 12} cm{sup −2} eV{sup −1}) for both AD and PDA samples. The high density of negative Q{sub f} in the bulk of the PDA Al{sub 2}O{sub 3} film exerts a strong Coulomb repulsive force on the underlying CIGS minority carriers (n{sub s}), preventing them to recombine at the CIGS/Al{sub 2}O{sub 3} interface. Using experimentally extracted Q{sub f} and D{sub it} values, SCAPS simulation results showed that the surface concentration of minority carriers (n{sub s}) in the PDA films was approximately eight-orders of magnitude lower than in the AD films. The electrical characterization and estimations presented in this letter construct a comprehensive picture of the interfacial physics involved at the Al{sub 2}O{sub 3}/CIGS interface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A comparative study about electronic structures at rubrene/Ag and Ag/rubrene interfaces

The contact between the electrode and the organic semiconductor is one of the most crucial factors in determining the organic device performance. The development and production technology of different organic devices require the understanding of different types of metal/organic semiconducting thin film interfaces. Comparisons about the electronic structures at Rubrene/Ag and Ag/Rubrene interfaces have been studied using photoemission spectroscopy. The Ag on rubrene interfaces is found to show more interesting and complex natures than its counterpart. The vacuum level (VL) was shifted about 0.51 eV from push back effect for deposition of 5 Å rubrene onto Ag film whereas the electronic features of silver was only suppressed and no energy shift was resulted. While the deposition of 5 Å Ag onto rubrene film leads to the diffusion of the Ag atoms, as a cluster with quantum size effect, inside the film. Angle dependent XPS measurement indicates that diffused metal clusters were present at entire probed depth of the film. Moreover these clusters dope the uppermost surface of the rubrene film which consequences a shift of the electronic states of thick organic film towards higher binding energy. The VL was found to shift about 0.31 eV toward higher binding energy whereas the shift was around 0.21 eV for the electronic states of rubrene layer.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Influence of dimensionality and interface type on optical and electronic properties of CdS/ZnS core-shell nanocrystals—A first-principles study

Semiconducting nanocrystals (NCs) have become one of the leading materials in a variety of applications, mainly due to their size tunable band gap and high intensity emission. Their photoluminescence (PL) properties can be notably improved by capping the nanocrystals with a shell of another semiconductor, making core-shell structures. We focus our study on the CdS/ZnS core-shell nanocrystals that are closely related to extensively studied CdSe/CdS NCs, albeit exhibiting rather different photoluminescence properties. We employ density functional theory to investigate the changes in the electronic and optical properties of these nanocrystals with size, core/shell ratio, and interface structure between the core and the shell. We have found that both the lowest unoccupied eigenstate (LUES) and the highest occupied eigenstate (HOES) wavefunction (WF) are localized in the core of the NCs, with the distribution of the LUES WF being more sensitive to the size and the core/shell ratio. We show that the radiative lifetimes are increasing, and the Coulomb interaction energies decrease with increasing NC size. Furthermore, we investigated the electronic and optical properties of the NCs with different interfaces between the core and the shell and different core types. We find that the different interfaces and core types have rather small influence on the band gaps and the absorption indexes, as well as on the confinement of the HOES and LUES WFs. Also the radiative lifetimes are found to be only slightly influenced by the different structural models. In addition, we compare these results with the previous results for CdSe/CdS NCs, reflecting the different PL properties of these two types of NCs. We argue that the difference in their Coulomb interaction energies is one of the main reasons for their distinct PL properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Passivation of oxide traps and interface states in GaAs metal-oxide-semiconductor capacitor by LaTaON passivation layer and fluorine incorporation

GaAs metal-oxide-semiconductor capacitor with TaYON/LaTaON gate-oxide stack and fluorine-plasma treatment is fabricated and compared with its counterparts without the LaTaON passivation interlayer or the fluorine treatment. Experimental results show that the sample exhibits better characteristics: low interface-state density (8 × 10{sup 11 }cm{sup −2}/eV), small flatband voltage (0.69 V), good capacitance-voltage behavior, small frequency dispersion, and small gate leakage current (6.35 × 10{sup −6} A/cm{sup 2} at V{sub fb} + 1 V). These should be attributed to the suppressed growth of unstable Ga and As oxides on the GaAs surface during gate-oxide annealing by the LaTaON interlayer and fluorine incorporation, and the passivating effects of fluorine atoms on the acceptor-like interface and near-interface traps.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Improvement of the electrical contact resistance at rough interfaces using two dimensional materials

Reducing the electronic contact resistance at the interfaces of nanostructured materials is a major goal for many kinds of planar and three dimensional devices. In this work, we develop a method to enhance the electronic transport at rough interfaces by inserting a two dimensional flexible and conductive graphene sheet. We observe that an ultra-thin graphene layer with a thickness of 0.35 nm can remarkably reduce the roughness of a sample in a factor of 40%, avoiding the use of thick coatings, leading to a more homogeneous current flow, and extraordinarily increasing the total current compared to the graphene-free counterpart. Due to its simplicity and performance enhancement, this methodology can be of interest to many interface and device designers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Communication: Probing the absolute configuration of chiral molecules at aqueous interfaces

We demonstrate that the enantiomers of chiral macromolecules at an aqueous interface can be distinguished with monolayer sensitivity using heterodyne-detected vibrational sum-frequency generation (VSFG). We perform VSFG spectroscopy with a polarization combination that selectively probes chiral molecular structures. By using frequencies far detuned from electronic resonances, we probe the chiral macromolecular structures with high surface specificity. The phase of the sum-frequency light generated by the chiral molecules is determined using heterodyne detection. With this approach, we can distinguish right-handed and left-handed helical peptides at a water-air interface. We thus show that heterodyne-detected VSFG is sensitive to the absolute configuration of complex, interfacial macromolecules and has the potential to determine the absolute configuration of enantiomers at interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Enhanced magnetization at the Cr/MgO(001) interface

We report on the magnetization at the Cr/MgO interface, which we studied through two complementary techniques: angle-resolved photoemission spectroscopy and polarized neutron reflectivity. We experimentally observe an enhanced interface magnetization at the interface, yet with values much smaller than the ones reported so far by theoretical and experimental studies on Cr(001) surfaces. Our findings cast some doubts on the interpretations on previous works and could be useful in antiferromagnetic spin torque studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗