Using DFTB to Model Photocatalytic Anatase–Rutile TiO 2 Nanocrystalline Interfaces and Their Band Alignment
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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Results for “oxide interface”
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Controlling the Schottky Barrier at the Pt/TiO 2 Interface by Intercalation of a Self-Assembled Monolayer with Oriented Dipole Moments
Interfacial Schottky barriers can impact the catalytic function of Pt on TiO 2 . Since the electronic structure is characteristic of each material, it may be advantageous to tailor the interfacial Schottky barrier by the addition of adsorbed layers. Here, we show that the Schottky barrier in Pt/TiO 2 can be mitigated by the insertion of self-assembled monolayers (SAM) of carboranethiols that possess an oriented dipole moment. A Pt substrate with the SAM on which TiO 2 nanoparticles are deposited is used to that effect. Kelvin Probe Force Microscopy shows thatm-9-carboranethiolate SAM with perpendicular dipole moments decreases the potential difference between TiO 2 and Pt by ~0.3 eV due to the interfacial electric field of the SAM. Furthermore, our findings open new opportunities for tailoring interfacial electronic structures not only in the metal-semiconductor junction, but also the semiconductor heterojunctions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Tuning In-Plane Magnetic Anisotropy and Interfacial Exchange Coupling in Epitaxial La 2/3 Sr 1/3 CoO 3 /La 2/3 Sr 1/3 MnO 3 Heterostructures
Controlling the in-plane magnetocrystalline anisotropy and interfacial exchange coupling between ferromagnetic (FM) layers plays a key role in next-generation spintronic and magnetic memory devices. In this work, we explored the effect of tuning the magnetocrystalline anisotropy of La 2/3 Sr 1/3 CoO 3 (LSCO) and La 2/3 Sr 1/3 MnO 3 (LSMO) layers and the corresponding effect on interfacial exchange coupling by adjusting the thickness of the LSCO layer (t LSCO ). The epitaxial LSCO/LSMO bilayers were grown on (110) o -oriented NdGaO 3 (NGO) substrates with a fixed LSMO (top layer) thickness of 6 nm and LSCO (bottom layer) thicknesses varying from 1 to 10 nm. Despite the small difference (~0.2%) in lattice mismatch between the two in-plane directions, [001] o and [11̅0] o , a pronounced in-plane magnetic anisotropy was observed. Soft X-ray magnetic circular dichroism hysteresis loops revealed that for t LSCO ≤ 4 nm, the easy axes for both LSCO and LSMO layers were along the [001] o direction, and the LSCO layer was characterized by magnetically active Co 2+ ions that strongly coupled to the LSMO layer. No exchange bias effect was observed in the hysteresis loops. In contrast, along the [11̅0] o direction, the LSCO and LSMO layers displayed a small difference in their coercivity values, and a small exchange bias shift was observed. As t LSCO increased above 4 nm, the easy axis for the LSCO layer remained along the [100] o direction, but it gradually rotated to the [11̅0] o direction for the LSMO layer, resulting in a large negative exchange bias shift. Therefore, we provide a way to control the magnetocrystalline anisotropy and exchange bias by tuning the interfacial exchange coupling between the two FM layers.
36 MATERIALS SCIENCE↗
Comparative Study of Vinylene Carbonate and Lithium Difluoro(oxalate)borate Additives in a SiO x /Graphite Anode Lithium-Ion Battery in the Presence of Fluoroethylene Carbonate
The SiO x /graphite composite is recognized as a promising anode material for lithium-ion batteries (LIBs), owing to the high theoretical capacity of SiO x combined with the excellent stability of graphite. However, the inherent disadvantage of volume expansion in silicon-based anodes places significant challenges on the solid electrolyte interphase (SEI) and severely degrades the electrochemical performance. Rational formulation of electrolyte, including its additives, is crucial in accommodating and optimizing the composition of the SEI and enhancing the cell performance. In this work, we present a comparative study of vinylene carbonate (VC) and lithium difluoro(oxalate)borate (LiDFOB) additives combined with fluoroethylene carbonate (FEC) in the electrolyte for SiO x /graphite∥LiNi 1–x–y–z Co x Mn y Al z O 2 full cells. VC outperformed LiDFOB as an additive, delivering higher capacity cycling, higher Coulombic efficiency, and better cycle stability up to 400 cycles. XPS and impedance analyses reveal that LiDFOB contributed to SEI/CEI with both a lower proportion of LiF and a higher proportion of poly(VC), which tended to produce higher cell impedance. XRD and XANES further indicated that using the LiDFOB additive, the NCMA cycled to a shallower degree than that of the VC additive. Although the VC additive maintained a higher capacity up to 400 cycles, microstrain and SEM analyses show a higher strained NCMA along with clear evidence of cracking over the surface of the NCMA particle in VC-based electrolyte but not in LiDFOB. In conclusion, this suggests that the negative influence of LiDFOB at the anode (inferior SEI) supersedes the negative impact of both a cracked NCMA and a deeper cycled NCMA and SiO x -based anode.
36 MATERIALS SCIENCE↗
Graphene as an Efficient Interfacial Layer for Electrochromic Devices
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32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Activation and Conversion of Methane to Syngas over ZrO 2 /Cu(111) Catalysts near Room Temperature
Enzymatic systems achieve the catalytic conversion of methane at room temperature under mild conditions. Here, in this study, varying thermodynamic and kinetic parameters, we show that the reforming of methane by water (MWR, CH 4 + H 2 O → CO + 3H 2 ) and the water-gas shift reaction (WGS, CO + H 2 O → H 2 + CO 2 ), two essential processes to integrate fossil fuels toward a H2 energy loop, can be achieved on ZrO 2 /Cu(111) catalysts near room temperature. Measurements of ambient-pressure X-ray photoelectron spectroscopy and mass spectrometry, combined with density functional calculations and kinetic Monte Carlo simulations, were used to study the behavior of the inverse oxide/metal catalysts. The superior performance is associated with a unique zirconia-copper interface, where multifunctional sites involving zirconium, oxygen, and copper work coordinatively to dissociate methane and water at 300 K and move forward the MWR and WGS processes.
03 NATURAL GAS↗
Methanotrophy across a natural permafrost thaw environment
The fate of carbon sequestered in permafrost is a key concern for future global warming as this large carbon stock is rapidly becoming a net methane source due to widespread thaw. Methane release from permafrost is moderated by methanotrophs, which oxidise 20-60% of this methane before emission to the atmosphere. Despite the importance of methanotrophs to carbon cycling, these microorganisms are under-characterised and have not been studied across a natural permafrost thaw gradient. Here, we examine methanotroph communities from the active layer of a permafrost thaw gradient in Stordalen Mire (Abisko, Sweden) spanning three years, analysing 188 metagenomes and 24 metatranscriptomes paired with in situ biogeochemical data. Methanotroph community composition and activity varied significantly as thaw progressed from intact permafrost palsa, to partially-thawed bog and fully-thawed fen. Thirteen methanotroph population genomes were recovered, including two novel genomes belonging to the uncultivated upland soil cluster alpha (USCα) group and a novel potentially methanotrophic Hyphomicrobiaceae . Combined analysis of porewater δ 13 C-CH 4 isotopes and methanotroph abundances showed methane oxidation was greatest below the oxic-anoxic interface in the bog. Here, these results detail the direct effect of thaw on autochthonous methanotroph communities, and their consequent changes in population structure, activity, and methane moderation potential.
54 ENVIRONMENTAL SCIENCES↗
Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores
In this paper, we use molecular dynamics simulations to investigate the role of grain boundaries (GBs) on ionic diffusion in pyrochlores, as a function of the GB type, chemistry of the compound, and level of cation disorder. We observe that the presence of GBs promotes oxygen transport in ordered and low-disordered systems, as the GBs are found to have a higher concentration of mobile carriers with higher mobilities than in the bulk. Thus, in ordered samples, the ionic diffusion is 2D, localized along the grain boundary. When cation disorder is introduced, bulk carriers begin to contribute to the overall diffusion, while the GB contribution is only slightly enhanced. In highly disordered samples, the diffusive behavior at the GBs is bulk-like, and the two contributions (bulk vs. GB) can no longer be distinguished. There is thus a transition from 2D/GB dominated oxygen diffusivity to 3D/bulk dominated diffusivity versus disorder in pyrochlores. Finally, these results provide new insights into the possibility of using internal interfaces to enhance ionic conductivity in nanostructured complex oxides.
36 MATERIALS SCIENCE↗
Orientation dependent band alignment for p-NiO/n-ZnO heterojunctions
Nonpolor a-plane and polar c-plane ZnO thin films were prepared on r-plane sapphire and quartz substrates, respectively. The electronic structure of the interface between subsequently fabricated NiO/ZnO heterojunctions has been investigated by x-ray photoelectron spectroscopy measurements and the band offsets are determined together with information yielded from UV-vis transition spectra. It is found that a type-II band alignment forms at the interface for both the samples. The revealed ZnO-orientation dependent band offsets are analyzed and are attributed mainly due to the variations in internal electric field arose from spontaneous polarization effect. The accurate determination of the band alignment is important for the design and application of NiO/ZnO based hybrid devices.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Direct observation of charge transfer region at interfaces in graphene devices
Nanoscale spectromicroscopic characterizing technique is indispensable for realization of future high-speed graphene transistors. Highly spatially resolved soft X-ray photoelectron microscopy measurements have been performed using our '3D nano-ESCA' (three-dimensional nanoscale electron spectroscopy for chemical analysis) equipment in order to investigate the local electronic states at interfaces in a graphene device structure. We have succeeded in detecting a charge transfer region at the graphene/metal-electrode interface, which extends over {approx}500 nm with the energy difference of 60 meV. Moreover, a nondestructive depth profiling reveals the chemical properties of the graphene/SiO{sub 2}-substrate interface.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Infrared spectroscopy of large scale single layer graphene on self assembled organic monolayer
We study the effect of self-assembled monolayer (SAM) organic molecule substrate on large scale single layer graphene using infrared transmission measurement on Graphene/SAM/SiO{sub 2}/Si composite samples. From the Drude weight of the chemically inert CH{sub 3}-SAM, the electron-donating NH{sub 2}-SAM, and the SAM-less graphene, we determine the carrier density doped into graphene by the three sources—the SiO{sub 2} substrate, the gas-adsorption, and the functional group of the SAM's—separately. The SAM-treatment leads to the low carrier density N ∼ 4 × 10{sup 11} cm{sup −2} by blocking the dominant SiO{sub 2}- driven doping. The carrier scattering increases by the SAM-treatment rather than decreases. However, the transport mobility is nevertheless improved due to the reduced carrier doping.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
MgO-hybridized TiO{sub 2} interfacial layers assisting efficiency enhancement of solid-state dye-sensitized solar cells
Interfacial modification of a thin TiO{sub 2} compact layer (T-CL) by hybridization with MgO enhanced the quantum conversion efficiency of solid-state dye-sensitized solar cells (ssDSSCs) comprising a multilayer structure of transparent electrode/T-CL/dye-sensitized mesoporous TiO{sub 2}/hole conductor/metal counter electrode. The Mg(CH{sub 3}COO){sub 2} treatment was employed to introduce a MgO-TiO{sub 2} CL (T/M-CL), which enhanced the physical connection and conduction between the CL and mesoporous semiconductor layer as a consecutive interface, owing to the dehydration reaction of Mg(CH{sub 3}COO){sub 2}. The photocurrent density of ssDSSC was increased 33% by the T/M-CL compared with the T-CL, using an equivalent amount of adsorbed dye. The ssDSSC with the T/M-CL yielded the highest efficiency of 4.02% under irradiation at 100 mW cm{sup −2}. The electrical impedance spectroscopy showed that the charge-transfer resistance (R{sub ct}) of the photoelectrode with T/M-CL was reduced by 300 Ω from the reference non-treated T-CL electrode. Characterized by the intrinsically low R{sub ct} of the compact layer, the T/M-CL is capable of improving the photovoltaic performance of solid-state sensitized mesoscopic solar cells.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Thermal interface conductance across a graphene/hexagonal boron nitride heterojunction
We measure thermal transport across a graphene/hexagonal boron nitride (h-BN) interface by electrically heating the graphene and measuring the temperature difference between the graphene and BN using Raman spectroscopy. Because the temperature of the graphene and BN are measured optically, this approach enables nanometer resolution in the cross-plane direction. A temperature drop of 60 K can be achieved across this junction at high electrical powers (14 mW). Based on the temperature difference and the applied power data, we determine the thermal interface conductance of this junction to be 7.4 × 10{sup 6} Wm{sup −2}K{sup −1}, which is below the 10{sup 7}–10{sup 8} Wm{sup −2}K{sup −1} values previously reported for graphene/SiO{sub 2} interface.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Chiral magnetization textures stabilized by the Dzyaloshinskii-Moriya interaction during spin-orbit torque switching
We study the effect of the Dzyaloshinskii-Moriya interaction (DMI) on current-induced magnetic switching of a perpendicularly magnetized heavy-metal/ferromagnet/oxide trilayer both experimentally and through micromagnetic simulations. We report the generation of stable helical magnetization stripes for a sufficiently large DMI strength in the switching region, giving rise to intermediate states in the magnetization and confirming the essential role of the DMI on switching processes. We compare the simulation and experimental results to a macrospin model, showing the need for a micromagnetic approach. The influence of the temperature on the switching is also discussed.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Fabrication of FeO{sub x} thin films and the modulation of transport and magnetic properties by resistance switching in Au/α-Fe{sub 2}O{sub 3}/Pt heterostructure
It was found that by using the same α-Fe{sub 2}O{sub 3} target in fabrication process, an oxygen-deficient and an oxygen-sufficient atmosphere facilitated the formation of Fe{sub 3}O{sub 4} and α-Fe{sub 2}O{sub 3}, respectively. The Au/α-Fe{sub 2}O{sub 3}/Pt heterostructure showed a memristive bipolar resistance switching. A clear difference was observed in the transport and magnetic properties between the two resistance states. The enhanced conductivity and magnetization in the Au/α-Fe{sub 2}O{sub 3}/Pt heterostructure are believed to result from an enhanced electron hopping between Fe{sup 3+}-Fe{sup 2+} pairs and Fe{sup 3+}-O-Fe{sup 2+} double exchange coupling effect. The enhanced Fe{sup 2+} comes from a redox transition between two phases (one behaves like Fe{sub 3}O{sub 4} and the other like α-Fe{sub 2}O{sub 3}), due to the electrochemical migration of oxygen vacancies.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Conductance control at the LaAlO{sub 3}/SrTiO{sub 3}-interface by a multiferroic BiFeO{sub 3} ad-layer
Multilayered BiFeO{sub 3} (BFO)/LaAlO{sub 3} (LAO) thin film samples were fabricated on SrTiO{sub 3} (STO) substrates by pulsed laser deposition. In this work, the ferroelectric polarization of a multiferroic BFO ad-layer on top of the quasi-two-dimensional electron gas (2DEG) at the LAO/STO interface is used to manipulate the conductivity of the quasi-2DEG. By microstructuring the conductive area of the LAO/STO-interface, a four-point geometry for the measurement of the resistivity was achieved. Piezo force microscopy allows for imaging and poling the spontaneous ferroelectric polarization of the multiferroic layer. The resistance changes showed a linear dependence on the area scanned and a hysteretic behavior with respect to the voltages applied in the scanning process. This is evidence for the ferroelectric polarization of the multiferroic causing the resistance changes. Coupling the antiferromagnetic BFO layer to another ferromagnetic layer could enable a magnetic field control of the conductance of the quasi-2DEG at the LAO/STO interface.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
The effects of optical phonon on the binding energy of bound polaron in a wurtzite ZnO/Mg{sub x}Zn{sub 1–x}O quantum well
An improved Lee-Low-Pines intermediate coupling method is used to study the energies and binding energies of bound polarons in a wurtzite ZnO/Mg{sub x}Zn{sub 1–x}O quantum well. The contributions from different branches of long-wave optical phonons, i.e., confined optical phonons, interface optical phonons, and half-space optical phonons are considered. In addition to electron-phonon interaction, the impurity-phonon interaction, and the anisotropy of material parameters, such as phonon frequency, electron effective mass, and dielectric constant, are also included in our computation. Ground-state energies, binding energies and detailed phonon contributions from various phonons as functions of well width, impurity position and composition are presented. Our result suggests that total phonon contribution to ground state and binding energies in the studied wurtzite ZnO/Mg₀.₃Zn₀.₇O quantum wells varies between 28–23 meV and 62–45 meV, respectively, which are much larger than the corresponding values (about 3.2–1.8 meV and 1.6–0.3 meV) in GaAs/Al₀.₃Ga₀.₇As quantum wells. For a narrower quantum well, the phonon contribution mainly comes from interface and half-space phonons, for a wider quantum well, most of phonon contribution originates from confined phonons. The contribution from all the phonon modes to binding energies increases slowly either when impurity moves far away from the well center in the z direction or with the increase in magnesium composition (x). It is found that different phonons have different influences on the binding energies of bound polarons. Furthermore, the phonon contributions to binding energies as functions of well width, impurity position, and composition are very different from one another. In general, the electron-optical phonon interaction and the impurity center-optical phonon interaction play an important role in electronic states of ZnO-based quantum wells and cannot be neglected.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Interfacial electronic structure-modulated magnetic anisotropy in Ta/CoFeB/MgO/Ta multilayers
We have observed several unexpected phenomena when a trace amount of Fe atoms is deposited onto the CoFeB/MgO interface in Ta/CoFeB/MgO/Ta multilayers. With the nominal thickness of the introduced Fe atoms (t{sub Fe}) varying from 0 to 0.1 Å, the effective magnetic anisotropy energy (K{sub eff}) of annealed multilayers is remarkably enhanced from 1.28 × 10{sup 6 }erg/cm{sup 3} to 2.14 × 10{sup 6 }erg/cm{sup 3}. As t{sub Fe} further increasing, the K{sub eff} decreases and even becomes negative when t{sub Fe} > 1 Å, indicating the change from perpendicular magnetic anisotropy to in-plane magnetic anisotropy. The analysis by X-ray photoelectron spectrometer reveals that the Fe atoms at annealed CoFeB/MgO interface show different electronic structures as t{sub Fe} increasing, which combine with O atoms to form FeO{sub x} (x < 1), Fe{sub 2}O{sub 3}, and Fe{sub 3}O{sub 4}, respectively, leading to modulation of Fe 3d-O 2p orbital hybridization and thus the K{sub eff}. On the other hand, we find that the introduction of Fe atoms also helps to reduce the multilayers' magnetic damping.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗