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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Built-In Potential in Fe 2 O 3 -Cr 2 O 3 Superlattices for Improved Photoexcited Carrier Separation

We demonstrate that the different surface terminations exhibited by α-Fe2O3 (hematite) and α-Cr2O3 (eskolaite) in superlattices (SL) of these materials, synthesized with exquisite control by molecular beam epitaxy, determine the heterojunction interface structure and result in controllable, non-commutative band offset values. Precise atomic control of the interface structure allowed us to vary the valence band offset from 0.35 eV to 0.79 eV. This controllable band alignment can be harnessed to generate a built-in potential in Fe2O3-Cr2O3 SLs. For instance, in a 2.5-period SL, a built-in potential of 0.8 eV was realized as measured by x-ray photoelectron spectroscopy of Ti dopants as probe species. The high quality of the SL structure was confirmed by atom probe tomography and scanning transmission electron microscopy. Enhanced photocurrents were measured for a thick Fe2O3 epitaxial film capped with an (Fe2O3)3-(Cr2O3)3 SL; this enhancement was attributed to efficient electron-hole separation in the SL as a result of the band alignment. The Fe-O-Cr bonds at the SL interfaces also red-shifted the onset of photoconductivity to ~1.6 eV. Exploiting the band alignment and photoabsorption properties of Fe2O3-Cr2O3 SLs has the potential to increase the efficiency of hematite-based photoelectrochemical water splitting.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2014

Structural perturbations of epitaxial α-(Fe{sub 1−x}V{sub x}){sub 2}O{sub 3} thin films driven by excess oxygen near the surface

We examine the structure and composition of phase-pure epitaxial α-(Fe{sub 1−x}V{sub x}){sub 2}O{sub 3} thin films deposited on α-Al{sub 2}O{sub 3}(0001) substrates by oxygen-plasma-assisted molecular beam epitaxy for 0 ≤ x ≤ ∼0.5. The films crystallize in the corundum lattice, with vanadium substituting for iron throughout. Vanadium cations exhibit the expected 3+ charge state in the bulk, but exhibit higher valences nearer to the surface, most likely because of excess oxygen in interstitial sites near the surface. The extent of vanadium oxidation beyond the 3+ state is inversely proportional to x. The gradation of vanadium valence with depth has an impact on local bonding geometries, and could be highly significant in this material's efficiency as a photocatalyst.

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

Electronic structure and optical properties of α-(Fe{sub 1-x}V{sub x}){sub 2}O{sub 3} solid-solution thin films

We have examined the effect of V doping on the electronic and optical properties of epitaxial hematite (α-Fe{sub 2}O{sub 3}) thin films, by employing several characterization techniques and computational modeling. The conductivity of α-(Fe{sub 1-x}V{sub x}){sub 2}O{sub 3} (0 ≤ x ≤ ∼0.5) is enhanced by several orders of magnitude as x is increased, as evidenced by electrical resistivity measurements and x-ray photoelectron spectroscopy core-level and valence-band spectra. Optical absorption shows a reduction in the direct band gap by as much as 0.64 eV for x = 0.53 (E{sub g} = 1.46 eV) relative to that of α-Fe{sub 2}O{sub 3} (E{sub g} = 2.10 eV). Detailed understanding of the character of the optical transitions in the alloys is achieved using first-principles calculations of the ground and excited states. These calculations reveal that V doping results in occupied V 3d orbitals hybridized with Fe orbitals and located at approximately mid-gap in α-Fe{sub 2}O{sub 3}. The lowest energy transitions involve charge transfer from occupied V 3d to unoccupied Fe 3d* orbitals. With a low band gap and high conductivity, α-(Fe{sub 1-x}V{sub x}){sub 2}O{sub 3} is a promising material for photovoltaic and photoelectrochemical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Stability at the surface

Metal oxides are ubiquitous as minerals in the terrestrial environment, as well as in a variety of technologically important structures such as electronic devices and heterogeneous catalysts. Within these various contexts, interfaces between oxides and gases, liquids and solids drive many critically important phenomena ranging from the uptake of contaminants in groundwater by redox-active minerals to the switching of the millions of transistors found in every cell phone and computer. Function is tied to structure. Therefore, fundamental understanding of the structure of oxide surfaces and interfaces is of crucial importance to the comprehension of a plethora of phenomena involving this broad class of materials.

N06266↗