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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Atmospheric-Pressure Chemical Vapor Deposition of Iron Pyrite Thin Films

Iron pyrite (cubic FeS{sub 2}) is a promising candidate absorber material for earth-abundant thin-film solar cells. In this report, single-phase, large-grain, and uniform polycrystalline pyrite thin films are fabricated on glass and molybdenum-coated glass substrates by atmospheric-pressure chemical vapor deposition (AP-CVD) using the reaction of iron(III) acetylacetonate and tert-butyl disulfide in argon at 300 C, followed by sulfur annealing at 500--550 C to convert marcasite impurities to pyrite. The pyrite-marcasite phase composition depends strongly on the concentration of sodium in the growth substrate and the sulfur partial pressure during annealing. Phase and elemental composition of the films are characterized by X-ray diffraction, Raman spectroscopy, Auger electron spectroscopy, secondary ion mass spectrometry, Rutherford backscattering spectrometry, and X-ray photoelectron spectroscopy. The in-plane electrical properties are surprisingly insensitive to phase and elemental impurities, with all films showing p-type, thermally activated transport with a small activation energy ({approx}30 meV), a room- temperature resistivity of {approx}1 {Omega} cm, and low mobility. These ubiquitous electrical properties may result from robust surface effects. These CVD pyrite thin films are well suited to fundamental electrical studies and the fabrication of pyrite photovoltaic device stacks.

14 SOLAR ENERGY↗
DOE OSTI2017

Potential Resolution to the Doping Puzzle in Iron Pyrite: Carrier Type Determination by Hall Effect and Thermopower.

Pyrite FeS2 has outstanding potential as an earth-abundant, low-cost, nontoxic photovoltaic, but underperforms dramatically in solar cells. While the full reasons for this are not clear, one certain factor is the inability to understand and control doping in FeS2. This is exemplified by the widely accepted but unexplained observation that unintentionally doped FeS2 single crystals are predominantly n type, whereas thin films are p type. Here we provide a potential resolution to this "doping puzzle," arrived at via Hall effect, thermopower, and resistivity measurements on a large set of FeS2 single crystals and films that span five orders of magnitude in mobility. The results reveal three main findings. First, in addition to crystals, the highest mobility thin films in this study are shown to be definitively n type, from both Hall effect and thermopower. Second, as mobility decreases an apparent crossover to p type occurs, first in thermopower, then in Hall measurements. This can be understood, however, in terms of the crossover from diffusive to hopping transport that is clearly reflected in resistivity. Third, universal behavior is found for both crystals and films, suggesting a common n dopant, possibly sulfur vacancies. We thus argue that n-type doping is facile in FeS2 films, that apparent p-type behavior in low mobility samples can be an artifact of hopping, and that the prevailing notion of predominantly p-type films must be revised. These conclusions have deep implications, both for interpretation of prior work on FeS2 solar cells and for the design of future studies.

Zhang, Xin↗
DOE OSTI2019

Fate of cobalt and nickel in mackinawite during diagenetic pyrite formation

As iron sulfide mineral phases are important sedimentary sinks for naturally occurring or contaminant metals, it is important to know the fate of metals during the diagenetic transformation of primary sulfide minerals into more stable phases, such as pyrite (FeS 2 ). Furthermore, the trace metal content of pyrite has been proposed as a marine paleoredox proxy. Given the diverse low-temperature diagenetic formation pathways for pyrite, this use of pyrite requires validation. In this work, we studied nickel (Ni) and cobalt (Co) incorporation into freshly precipitated mackinawite (FeS m ), and after experimental diagenesis to pyrite (FeS 2 ) using S 0 as an oxidant at 65 °C. Metal incorporation was quantified on bulk digests using ICP-OES or ICP-AES. Bulk mineralogy was characterized with micro-X-ray diffraction (micro-XRD), documenting the transformation of mackinawite to pyrite. Epoxy grain mounts were made anoxically of mackinawite and pyrite grains. We used synchrotron-based micro-X-ray fluorescence (μXRF) to map the distribution of Co and Ni, as well as to collect multiple energy maps throughout the sulfur (S) K-edge. Iron (Fe) and S K-edge micro-X-ray absorption near edge spectroscopy (μXANES) was used to identify the oxidation state and mineralogy within the experimentally synthesized and diagenetically transformed minerals, and map end-member solid phases within the grain mounts using the multiple energy maps. Metal-free FeSm transformed to pyrite, with residual FeS m detectable. Co- and Ni-containing FeS m also transformed to pyrite, but with multiple techniques detecting FeS m as well as S 0 , implying less complete transformation to pyrite as compared to metal-free FeS m . These results indicate that Co and Ni may inhibit transformation for FeS m to pyrite, or slow it down. Cobalt concentrations in the solid diminished by 30% during pyrite transformation, indicating that pyrite Co may be a conservative tracer of seawater or porewater Co concentrations. Nickel concentrations increased several-fold after pyrite formation, suggesting that pyrite may have scavenged Ni from the dissolution of primary FeS m grains. Lastly, nickel in pyrites thus may not be a reliable proxy for seawater or porewater metal concentrations.

58 GEOSCIENCES↗
DOE OSTI2017

Pyrite Iron Sulfide Solar Cells Made from Solution Final Technical Report

This document summarizes research done under the SunShot Next Generation PV II project entitled, “Pyrite Iron Sulfide Solar Cells Made from Solution,” award number DE-EE0005324, at the University of California, Irvine, from 9/1/11 thru 11/30/16. The project goal was to develop iron pyrite (cubic FeS 2 ) as an absorber layer for solution-processible p-n heterojunction solar cells with a pathway to >20% power conversion efficiency. Project milestones centered around seven main Tasks: (1) make device-quality pyrite thin-films from solar ink; (2) develop an ohmic bottom contact with suitable low resistivity; (3) produce a p-n heterojunction with VOC > 400 mV; (4) make a solar cell with >5% power conversion efficiency; (5) use alloying to increase the pyrite band gap to ~1.2-1.4 eV; (6) produce a p-n heterojunction with VOC > 500 mV; and finally (7) make a solar cell with >10% power conversion efficiency. In response to project findings, the Tasks were amended midway through the project to focus particular effort on passivating the surface of pyrite in order to eliminate excessively-strong surface band bending believed to be responsible for the low VOC of pyrite diodes. Major project achievements include: (1) development and detailed characterization of several new solution syntheses of high-quality thin-film pyrite, including two “molecular ink” routes; (2) demonstration of Mo/MoS 2 bilayers as good ohmic bottom contacts to pyrite films; (3) fabrication of pyrite diodes with a glass/Mo/MoS 2 /pyrite/ZnS/ZnO/AZO layer sequence that show VOC values >400 mV and as high as 610 mV at ~1 sun illumination, although these high VOC values ultimately proved irreproducible; (4) established that ZnS is a promising n-type junction partner for pyrite; (5) used density functional theory to show that the band gap of pyrite can be increased from ~1.0 to a more optimal 1.2-1.3 eV by alloying with oxygen; (6) through extensive measurements of ultrahigh-purity pyrite single crystals, proved the existence of a conductive, hole-rich inversion layer at the surface of n-type pyrite crystals and established that the inversion layer is the likely reason for pyrite’s low VOC; (7) developed several surface passivation treatments to reduce the surface hole density, but not enough to expect a significant increase in VOC; (8) by controlling the single crystal growth conditions, reduced the concentration of near-surface deep donors by a factor of ~1000, which should be sufficient to avoid thermionic field emission (i.e., tunneling) across the pyrite surface and thereby increase pyrite VOC. Recent project results will be described in forthcoming peer-reviewed publications.

14 SOLAR ENERGY↗
DOE OSTI2022

Nanoscale trace-element zoning in pyrite framboids and implications for paleoproxy applications

Pyrite framboids (spherical masses of nanoscale pyrite) are among the earliest textures of pyrite to form in sediments. It has been proposed that their trace-element (TE) contents can be used to track the TE composition of the water column in which they formed. However, it is not clear how these TEs are associated with the framboidal pyrite grains. For instance, it is important to know whether they are incorporated uniformly or are enriched in different regions of the framboid. Here, we used high-resolution scanning transmission electron microscopy to identify chemical zoning within pyrite framboids. We found that initial, nanoscale pyrite euhedral crystals, which make up the volumetric majority of the framboids, are covered/infilled by later pyrite that templates on the earlier pyrite. Further, this later pyrite is enriched in TEs, suggesting that many TEs are incorporated in pyrite relatively late (during early diagenesis; not in the water column). This observation suggests that although chemical analyses of pyrite framboids may provide ocean-water chemistry trends through time, the details are complex. Specifically, the TEs found in pyrite may be linked to adsorption onto organic matter, detrital material, and authigenic minerals such as Fe- and Mn-oxide phases followed by desorption in the sediments or release via dissolution and incorporation into pyrite as overgrowths on the initial nanoscale euhedral crystals that make up framboids. While the use of pyrite chemistry to understand past ocean conditions remains promising, and even diagenetic additions may not preclude the utility of pyrite for reconstructing ancient ocean conditions, care must be taken in interpretations because the end concentration may be influenced by diagenesis.

58 GEOSCIENCES↗