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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Band alignment and interfacial structure of ZnO/Si heterojunction with Al{sub 2}O{sub 3} and HfO{sub 2} as interlayers

Energy band alignment of ZnO/Si heterojunction with thin interlayers Al{sub 2}O{sub 3} and HfO{sub 2} grown by atomic layer deposition has been studied using x-ray photoelectron spectroscopy. The valence band offsets of ZnO/Al{sub 2}O{sub 3} and ZnO/HfO{sub 2} heterojunctions have been determined to be 0.43 and 0.22 eV, respectively. Accordingly, the band alignment ZnO/Si heterojunction is then modified to be 0.34 and 0.50 eV through inserting a thin Al{sub 2}O{sub 3} and HfO{sub 2} layer, respectively. The feasibility to tune the band structure of ZnO/Si heterojunction by selecting a proper interlayer shows great advantage in improving the performance of the ZnO-based optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Band alignments of different buffer layers (CdS, Zn(O,S), and In{sub 2}S{sub 3}) on Cu{sub 2}ZnSnS{sub 4}

The heterojunctions of different n-type buffers, i.e., CdS, Zn(O,S), and In{sub 2}S{sub 3} on p-type Cu{sub 2}ZnSnS{sub 4} (CZTS) were investigated using X-ray Photoelectron Spectroscopy (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) Measurements. The band alignment of the heterojunctions formed between CZTS and the buffer materials was carefully measured. The XPS data were used to determine the Valence Band Offsets (VBO) of different buffer/CZTS heterojunctions. The Conduction Band Offset (CBO) was calculated indirectly by XPS data and directly measured by NEXAFS characterization. The CBO of the CdS/CZTS heterojunction was found to be cliff-like with CBO{sub XPS} = −0.24 ± 0.10 eV and CBO{sub NEXAFS} = −0.18 ± 0.10 eV, whereas those of Zn(O,S) and In{sub 2}S{sub 3} were found to be spike-like with CBO{sub XPS} = 0.92 ± 0.10 eV and CBO{sub NEXAFS} = 0.87 ± 0.10 eV for Zn(O,S)/CZTS and CBO{sub XPS} = 0.41 ± 0.10 eV for In{sub 2}S{sub 3}/CZTS, respectively. The CZTS photovoltaic device using the spike-like In{sub 2}S{sub 3} buffer was found to yield a higher open circuit voltage (Voc) than that using the cliff-like CdS buffer. However, the CBO of In{sub 2}S{sub 3}/CZTS is slightly higher than the optimum level and thus acts to block the flow of light-generated electrons, significantly reducing the short circuit current (Jsc) and Fill Factor (FF) and thereby limiting the efficiency. Instead, the use of a hybrid buffer for optimization of band alignment is proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Energy level alignment at the methylammonium lead iodide/copper phthalocyanine interface

The energy level alignment at the CH{sub 3}NH{sub 3}PbI{sub 3}/copper phthalocyanine (CuPc) interface is investigated by X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). XPS reveal a 0.3 eV downward band bending in the CuPc film. UPS validate this finding and further reveal negligible interfacial dipole formation – verifying the viability of vacuum level alignment. The highest occupied molecular orbital of CuPc is found to be closer to the Fermi level than the valance band maximum of CH{sub 3}NH{sub 3}PbI{sub 3}, facilitating hole transfer from CH{sub 3}NH{sub 3}PbI{sub 3} to CuPc. However, subsequent hole extraction from CuPc may be impeded by the downward band bending in the CuPc layer.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Band alignment of HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N determined by angle-resolved x-ray photoelectron spectroscopy

The band-alignment of atomic layer deposited (ALD)-HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N was studied by high resolution angle-resolved X-ray photoelectron spectroscopy measurements. The band bending near the HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N interface was investigated, and the potential variation across the interface was taken into account in the band alignment calculation. It is observed that the binding energies for N 1s and Al 2p in In{sub 0.18}Al{sub 0.82}N decreases and the corresponding extracted valence band offsets increases with increasing θ (i.e., closer to the HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N interface), as a result of an upward energy band bending towards the HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N interface. The resultant valence band offset and the conduction band offset for the ALD-HfO{sub 2}/In{sub 0.18}Al{sub 0.82}N interface calculated was found to be 0.69 eV and 1.01 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Alignment of the diamond nitrogen vacancy center by strain engineering

The nitrogen vacancy (NV) center in diamond is a sensitive probe of magnetic field and a promising qubit candidate for quantum information processing. The performance of many NV-based devices improves by aligning the NV(s) parallel to a single crystallographic direction. Using ab initio theoretical techniques, we show that NV orientation can be controlled by high-temperature annealing in the presence of strain under currently accessible experimental conditions. We find that (89 ± 7)% of NVs align along the [111] crystallographic direction under 2% compressive biaxial strain (perpendicular to [111]) and an annealing temperature of 970 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Band alignment study of lattice-matched In{sub 0.49}Ga{sub 0.51}P and Ge using x-ray photoelectron spectroscopy

Lattice-matched In{sub 0.49}Ga{sub 0.51}P was grown on a p-type Ge(100) substrate with a 10° off-cut towards the (111) by low temperature molecular beam epitaxy, and the band-alignment of In{sub 0.49}Ga{sub 0.51}P on Ge substrate was obtained by high resolution x-ray photoelectron spectroscopy. The valence band offset for the InGaP/Ge(100) interface was found to be 0.64 ± 0.12 eV, with a corresponding conduction band offset of 0.60 ± 0.12 eV. The InGaP/Ge interface is found to be of the type I band alignment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Understanding resonant tunnel transport in non-identical and non-aligned clusters as applied to disordered carbon systems

We study the conductance spectra and the corresponding current-voltage characteristics of a set of three impurity clusters of different sizes arranged in the form of a scalene triangle and compare with the transport of their horizontal and vertical configurations. The tuning capability of resonant tunnelling features in a quantum dot device made of these non-aligned impurity clusters is demonstrated by re-distributing their diameters and inter-cluster distances in a systematic manner. By manipulating the inter-cluster coupling for a scalene triangular configuration, the transition of current-voltage curves from a step-like feature to a negative differential resistance can be produced. This process also yields conductance features for triangular configurations, which can be compared to the quantum dot structures perfectly aligned to the direction of the propagating wavevector. The strength of inter-cluster coupling or order parameter for these configurations is analysed from the relative variation of the width and the energy difference of the sharp and broad peaks observed in the density of states spectra. Based on the relative change of the inter-cluster coupling with the cluster configurations, a transport model applicable to structurally inhomogeneous systems is proposed in order to explain the experimentally observed variation of the energy band gap with the disorder parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Experimental and theoretical studies of band gap alignment in GaAs{sub 1−x}Bi{sub x}/GaAs quantum wells

Band gap alignment in GaAs{sub 1−x}Bi{sub x}/GaAs quantum wells (QWs) was studied experimentally by photoreflectance (PR) and theoretically, ab initio, within the density functional theory in which the supercell based calculations are combined with the alchemical mixing approximation applied to a single atom in a supercell. In PR spectra, the optical transitions related to the excited states in the QW (i.e., the transition between the second heavy-hole and the second electron subband) were clearly observed in addition to the ground state QW transition and the GaAs barrier transition. This observation is clear experimental evidence that this is a type I QW with a deep quantum confinement in the conduction and valence bands. From the comparison of PR data with calculations of optical transitions in GaAs{sub 1−x}Bi{sub x}/GaAs QW performed for various band gap alignments, the best agreement between experimental data and theoretical calculations has been found for the valence band offset of 52 ± 5%. A very similar valence band offset was obtained from ab initio calculations. These calculations show that the incorporation of Bi atoms into GaAs host modifies both the conduction and the valence band. For GaAs{sub 1−x}Bi{sub x} with 0 < x < 0.074, the conduction band shifts lineary at a rate of ∼33 meV per % Bi, which only slightly decreases with Bi concentration. Whereas the valance band shift is clearly non-linear. Reducing initially at a rate of ∼51 meV per % Bi for low concentrations of Bi and then at a significantly reduced rate of ∼20 meV per % Bi near the end of the studied composition range. The overall reduction rate of the band gap is parabolic and the reduction rates change from ∼84 to ∼53 meV per % Bi for lower and higher Bi concentrations, respectively. The calculated shifts of valence and conduction bands give the variation of valence (conduction) band offset between GaAs{sub 1−x}Bi{sub x} and GaAs in the range of ∼60%–40% (∼40%–60%), which is in good agreement with our conclusion derived from PR measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

First-principle natural band alignment of GaN / dilute-As GaNAs alloy

Density functional theory (DFT) calculations with the local density approximation (LDA) functional are employed to investigate the band alignment of dilute-As GaNAs alloys with respect to the GaN alloy. Conduction and valence band positions of dilute-As GaNAs alloy with respect to the GaN alloy on an absolute energy scale are determined from the combination of bulk and surface DFT calculations. The resulting GaN / GaNAs conduction to valence band offset ratio is found as approximately 5:95. Our theoretical finding is in good agreement with experimental observation, indicating the upward movements of valence band at low-As content dilute-As GaNAs are mainly responsible for the drastic reduction of the GaN energy band gap. In addition, type-I band alignment of GaN / GaNAs is suggested as a reasonable approach for future device implementation with dilute-As GaNAs quantum well, and possible type-II quantum well active region can be formed by using InGaN / dilute-As GaNAs heterostructure.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Direct current injection and thermocapillary flow for purification of aligned arrays of single-walled carbon nanotubes

Aligned arrays of semiconducting single-walled carbon nanotubes (s-SWNTs) represent ideal configurations for use of this class of material in high performance electronics. Development of means for removing the metallic SWNTs (m-SWNTs) in as-grown arrays represents an essential challenge. Here, we introduce a simple scheme that achieves this type of purification using direct, selective current injection through interdigitated electrodes into the m-SWNTs, to allow their complete removal using processes of thermocapillarity and dry etching. Experiments and numerical simulations establish the fundamental aspects that lead to selectivity in this process, thereby setting design rules for optimization. Single-step purification of arrays that include thousands of SWNTs demonstrates the effectiveness and simplicity of the procedures. The result is a practical route to large-area aligned arrays of purely s-SWNTs with low-cost experimental setups.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Orbital alignment at the internal interface of arylthiol functionalized CdSe molecular hybrids

Organic-inorganic nanoparticle molecular hybrid materials are interesting candidates for improving exciton separation in organic solar cells. The orbital alignment at the internal interface of cadmium selenide (ArS-CdSe) hybrid materials functionalized with covalently attached arylthiolate moieties was investigated through X-ray photoemission spectroscopy (XPS) and ultraviolet photoemission spectroscopy (UPS). A physisorbed interface between arylthiol (ArSH) ligands and CdSe nanoparticles was also investigated for comparison. This interface was created via a multi-step thin film deposition procedure in-vacuo, where the surface was characterized after each experimental step. This enabled the direct comparison of ArSH/CdSe interfaces produced via physisorption and ArS-CdSe covalently attached hybrid materials, which rely on a chemical reaction for their synthesis. All material depositions were performed using an electrospray deposition, which enabled the direct injection of solution-originating molecular species into the vacuum system. This method allows XPS and UPS measurements to be performed immediately after deposition without exposure to the atmosphere. Transmission electron microscopy was used to determine the morphology and particle size of the deposited materials. Ultraviolet-visible spectroscopy was used to estimate the optical band gap of the CdSe nanoparticles and the HOMO-LUMO gap of the ArSH ligands. These experiments showed that hybridization via covalent bonds results in an orbital realignment at the ArSH/CdSe interface in comparison to the physisorbed interface. The orbital alignment within the hybrid caused a favorable electron injection barrier, which likely facilitates exciton-dissociation while preventing charge-recombination.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Alignment of graphene oxide nanostructures between microgap electrodes via dielectrophoresis for hydrogen gas sensing applications

Graphene oxide (GO) nanostructures have been aligned between conducting electrodes via dielectrophoresis (DEP) with different electrical configurations. The arrangement of ground with respect to peak-to-peak voltage (V{sub pp}) plays a crucial role in manipulating the GO nanostructures. Grounds on both sides of the V{sub pp} electrode give an excellent linking of GO nanostructures which is explained by scanning electron microscopy and current-voltage characteristics. A finite element method simulation explains the electric field and voltage variation profile during DEP process. The optimized aligned GO nanostructures are used as hydrogen gas sensor with a sensitivity of 6.0% for 800 ppm hydrogen gas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Schottky-contacted vertically self-aligned ZnO nanorods for hydrogen gas nanosensor applications

Vertically well aligned ZnO nanorods (NRs) were grown on Si(100) substrate using RF magnetron sputtering technique. Scanning electron microscopy images confirms uniform distribution of NRs on 2 in. wafer with average diameter, height and density being ∼75 nm, ∼850 nm, and ∼1.5 × 10{sup 10} cm{sup −2}, respectively. X-ray diffraction reveals that the ZnO NRs are grown along c-axis direction with wurtzite crystal structure. Cathodoluminescence spectroscopy, which shows a single strong peak around 3.24 eV with full width half maxima 130 meV, indicates the high crystalline and optical quality of ZnO and very low defect density. Vertically aligned nanosensors were fabricated by depositing gold circular Schottky contacts on ZnO NRs. Resistance responses of nanosensors were observed in the range from 50 to 150 °C in 1% and 5% hydrogen in argon environment, which is below and above the explosive limit (4%) of hydrogen in air. The nanosensor's sensitivity increases from 11% to 67% with temperature from 50 to 150 °C and also shows fast response time (9–16 s) and moderate recovery time (100–200 s). A sensing mechanism is proposed based on Schottky barrier changes at heterojunctions and change in depletion region of NRs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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 OSTI2016

Self-aligned grating couplers on template-stripped metal pyramids via nanostencil lithography

We combine nanostencil lithography and template stripping to create self-aligned patterns about the apex of ultrasmooth metal pyramids with high throughput. Three-dimensional patterns such as spiral and asymmetric linear gratings, which can couple incident light into a hot spot at the tip, are presented as examples of this fabrication method. Computer simulations demonstrate that spiral and linear diffraction grating patterns are both effective at coupling light to the tip. The self-aligned stencil lithography technique can be useful for integrating plasmonic couplers with sharp metallic tips for applications such as near-field optical spectroscopy, tip-based optical trapping, plasmonic sensing, and heat-assisted magnetic recording.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Behavior of oxidized platinum nanoparticles on an aligned carbon nanotube forest

We observed and analyzed the behavior of platinum nanoparticles (PtNPs) supported on aligned-carbon nanotubes (CNTs) at high temperatures by X-ray photoelectron spectroscopy and high-resolution transmission electron microscope observations. We found that the PtNPs moved toward the inner-side along each CNT on which they were deposited. The mechanism of this behavior is related to the redox reaction of Pt with the carbon atoms in the CNT. We also performed in-situ observation of this process at a high temperature using an environmental transmission electron microscope under an oxygen atmosphere. We found that the PtNPs penetrated down into a high-density aligned CNT forest along the tube axis and that the PtNPs changed their shape to fit the structure of the CNTs during their movement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Alignment, orientation, and Coulomb explosion of difluoroiodobenzene studied with the pixel imaging mass spectrometry (PImMS) camera

Laser-induced adiabatic alignment and mixed-field orientation of 2,6-difluoroiodobenzene (C 6 H 3 F 2 I) molecules are probed by Coulomb explosion imaging following either near-infrared strong-field ionization or extreme-ultraviolet multi-photon inner-shell ionization using free-electron laser pulses. The resulting photoelectrons and fragment ions are captured by a double-sided velocity map imaging spectrometer and projected onto two position-sensitive detectors. The ion side of the spectrometer is equipped with a pixel imaging mass spectrometry camera, a time-stamping pixelated detector that can record the hit positions and arrival times of up to four ions per pixel per acquisition cycle. Thus, the time-of-flight trace and ion momentum distributions for all fragments can be recorded simultaneously. Finally, we show that we can obtain a high degree of one-and three-dimensional alignment and mixed-field orientation and compare the Coulomb explosion process induced at both wavelengths

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Probing the band alignment in rectifying SrIrO 3 /Nb:SrTiO 3 heterostructures

Here, we have examined the band alignment in SrIrO 3 /Nb:SrTiO 3 (001) heterojunctions at room temperature using three independent techniques: current–voltage and capacitance–voltage measurements and internal photoemission spectroscopy. We find near-ideal rectifying behavior across the junction, which provides the opportunity to establish the band alignment via Schottky barrier height extractions in the metal-semiconductor junction approximation. The Schottky barrier height deduced from these measurements agrees well with each other within ~14%, with an average value of 1.44 ± 0.11 eV. These results provide a foundation for designing oxide heterostructures to harness the strong spin-orbit coupling and electrochemical properties of strontium iridate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗