Perovskite formamidinium lead triiodide (FAPbI3) is a very promising photovoltaic material. Unfortunately, perovskite FAPbI3 converts to a hexagonal phase at ambient conditions. Herein we study the electronic structure of both perovskite and hexagonal FAPbI3 films using soft X‐ray absorption near edge structure (XANES) and density functional theory. We find that the C and N 2p states of FA hybridize with the Pb, I states at the conduction band minimum in hexagonal, but not perovskite, FAPbI3. We also demonstrate that C K‐edge XANES can be used to investigate shifts in the valence band in other organic‐inorganic hybrid perovskites.
Graphical summary of the electronic structure and C K‐edge XANES in both perovskite and hexagonal FAPbI3 highlighting our findings. 相似文献
X‐ray absorption near‐edge spectroscopy (XANES) is a spectroscopic technique using synchrotron light to determine the valence state of excited atoms as well as the electronegativity of their neighbouring atoms. XANES spectra can provide information about the chemical bond in the second coordination shell of the excited atom. In this study, XANES spectra of unknown compounds from human kidney stones were recorded around the K‐edges of sulfur, phosphorus and calcium. The XANES results agree well with the diffractogram data of the same stones obtained through an X‐ray powder diffraction (XRPD) technique. By comparing the measurement techniques presented here, it is shown that XANES requires a smaller amount of each sample than XRPD for analysis. 相似文献
The photoelectric work function of nearly stoichiometric (111) and (100) hydrothermally grown UO2 was measured to be 6.28 ± 0.36 eV and 5.80 ± 0.36 eV, respectively. Candidate metals for electrical contacts are identified for both rectifying and non‐rectifying contacts based on work function, lattice compatibility, and electrical conductivity. 相似文献
The trace elements of scalp hair samples from ≥60‐year‐old dementia patients and normal persons have been studied by X‐ray absorption near‐edge spectroscopy (XANES) in fluorescent mode and wavelength‐dispersive X‐ray fluorescence spectrometry. Comparisons of hair trace element levels of age‐matched dementia patients and normal persons revealed significantly elevated amounts of calcium, chlorine and phosphorus in dementia patients relative to normal persons. The results of XANES measurements identify the chemical forms of deposited calcium and phosphorus in the hair samples of both dementia patients and normal persons to be calcium chloride (CaCl2) and phosphate (PO43?), respectively. The amount of sulfur in hairs of dementia patients was found to be not significantly different from that in normal persons. The sulfur K‐edge XANES spectra, however, show significantly higher accumulations of sulfur in the sulfate (SO42?) form in hairs of Alzheimer's disease and Parkinson's disease dementia patients. This study presents the possible roles of calcium, chlorine, phosphorus and sulfur in the etiology of dementia in elderly patients. 相似文献
To test whether synchrotron‐based spectromicroscopy can be used to identify spatial patterns of sulfur (S) and iron (Fe) speciation as well as relationships between the speciation of S and Fe in soil colloids or aggregates at the micrometre and sub‐micrometre level, an anoxically prepared dissected soil aggregate (size ~1 mm3) was analyzed by µ‐XANES at the K‐edges of S (2472 eV) and Fe (7112 eV). The experiment included (i) elemental mapping at the S K‐edge (S, Si, Al) and the Fe K‐edge (Fe, Si), (ii) acquisition of 300 µm × 300 µm images of the region of interest with X‐ray energies of 2474 eV (addressing reduced organic and inorganic S), 2483 eV (total S), 7121 eV (divalent Fe) and 7200 eV (total Fe), as well as (iii) acquisition of S and Fe µ‐XANES spectra at two different positions, where image analysis suggested the dominance of reduced and oxidized S and Fe, respectively. Image analysis revealed a heterogeneous distribution of total Si, S and Fe as well as of different S and Fe species in the aggregate. Microregions which were either enriched in reduced or in oxidized S and Fe could be identified. A microregion with a large contribution of oxidized S (sulfate, sulfonate) to total S contained exclusively Fe(III) oxyhydroxides (probably ferrihydrite) as S‐bearing phase, whereas another microregion with a large contribution of reduced organic S (thiol, organic disulfide) to total S contained a small amount of Fe(II)‐bearing silicate in addition to the dominating Fe(III) oxyhydroxides. Our results show that combined S and Fe µ‐XANES is a powerful tool for studying microscale spatial patterns of S and Fe speciation as well as microscale relationships between the speciation of S and Fe in soil aggregates. 相似文献
X‐ray absorption fine‐structure (XAFS) data were obtained for the V K‐edge for a series of anisotropic single crystals of (CrxV1–x)2O3. The data and the results were compared for the as‐prepared bulk single crystals (measured in fluorescence in two different orientations) and those ground to powder (measured in transmission). For the bulk single crystals, the glancing‐emergent‐angle (GEA) method was used to minimize fluorescence distortion. The reliability of the GEA technique was tested by comparing the polarization‐weighted single‐crystal XAFS data with the experimental powder data. These data were found to be in excellent agreement throughout the entire energy range. Thus, it was possible to reliably measure individual V–V contributions parallel and perpendicular to the c axis of the single crystals, i.e. those unavailable by powder data XAFS analysis. These experiments demonstrate that GEA is a premiere method for non‐destructive high‐photon‐count in situ studies of local structure in bulk single crystals. 相似文献
Advanced analytical techniques have been used to characterize arsenic in taxidermy specimens. Arsenic was examined to aid in discriminating its use as a preservative from that incorporated by ingestion and hence indicate poisoning (in the case of historical figures). The results are relevant to museum curators, occupational and environmental exposure concerns, toxicological and anthropological investigations. Hair samples were obtained from six taxidermy specimens preserved with arsenic in the late 1800s and early 1900s to investigate the arsenic incorporation. The presence of arsenic poses a potential hazard in museum and private collections. For one sample, arsenic was confirmed to be present on the hair with time‐of‐flight secondary ion mass spectrometry and then measured with neutron activation analysis to comprise 176 µg g?1. The hair cross section was analysed with synchrotron micro‐X‐ray fluorescence to investigate the transverse distribution of topically applied arsenic. It was found that the arsenic had significantly penetrated all hair samples. Association with melanin clusters and the medulla was observed. Lead and mercury were also identified in one sample. X‐ray absorption near‐edge spectroscopy of the As K‐edge indicated that an arsenate species predominantly existed in all samples; however, analysis was hindered by very rapid photoreduction of the arsenic. It would be difficult to discriminate arsenic consumption from topically applied arsenic based on the physical transverse distribution. Longitudinal distributions and chemical speciation may still allow differentiation. 相似文献
Transition metal dichalcogenides (TMDC) are important representatives in the emerging field of two‐dimensional materials. At present their combination with molecular films is discussed as it enables the realization of van der Waals bound organic/inorganic hybrids which are of interest in future device architectures. Here, we discuss the potential use of molybdenum disulfide (MoS2) as supporting substrate for the growth of well‐defined, crystalline organic adlayers. By this means, hybrid systems between the TMDC surface and organic compounds can be prepared, allowing for the profound investigation of mutual optical and electronic coupling mechanisms. As model system, we choose pentacene and perfluoropentacene as prototypical organic semiconductors and analyze their film formation on MoS2(001) surfaces. In both cases, we observe smooth, crystalline film growth in lying molecular configuration, hence enabling the preparation of well‐defined hybrid systems. By contrast, on defective MoS2 surfaces both materials adopt an upright molecular orientation and exhibit distinctly different film morphologies. This emphasizes the importance of highly ordered TMDC surfaces with low defect density for the fabrication of well‐defined hybrid systems. 相似文献
As a van der Waals ferromagnet with high Curie temperature, Fe5-xGeTe2 has attracted tremendous interests recently. Here, using high-resolution angle-resolved photoemission spectroscopy (ARPES), we systematically investigated the electronic structure of Fe5-xGeTe2 crystals and its temperature evolution. Our ARPES measurement reveals two types of band structures from two different terminations with slight kz evolution. Interestingly, across the ferromagnetic transition, we observed the merging of two split bands above the Curie temperature, suggesting the band splitting due to the exchange interaction within the itinerant Stoner model. Our results provide important insights into the electronic and magnetic properties of Fe5-xGeTe2 and the understanding of magnetism in a two-dimensional ferromagnetic system. 相似文献
The detection of chemical mapping with a spatial resolution of 30 nm has been achieved with a scanning transmission X‐ray microscope at the Shanghai Synchrotron Radiation Facility. For each specimen, two absorption images were scanned separately with energies E1 and E2: E1 was focused on the absorption edge of the chosen element and E2 was focused below the edge. A K‐edge division method is proposed and applied to obtain the element mapping. Compared with the frequently used K‐edge subtraction method, this ratio‐contrast method is shown to be more accurate and sensitive in identifying the elements of interest, where the definition of the contrast threshold is simple and clear in physics. Several examples are presented to illustrate the effectiveness of the method. 相似文献
A series of Ni dithiolene complexes Ni[S2C2(CF3)]2n (n = ?2, ?1, 0) ( 1 , 2 , 3 ) and a 1‐hexene adduct Ni[S2C2(CF3)2]2(C6H12) ( 4 ) have been examined by Ni K‐edge X‐ray absorption near‐edge structure (XANES) and extended X‐ray absorption fine‐structure (EXAFS) spectroscopies. Ni XANES for 1 – 3 reveals clear pre‐edge features and approximately +0.7 eV shift in the Ni K‐edge position for `one‐electron' oxidation. EXAFS simulation shows that the Ni—S bond distances for 1 , 2 and 3 (2.11–2.16 Å) are within the typical values for square planar complexes and decrease by ~0.022 Å for each `one‐electron' oxidation. The changes in Ni K‐edge energy positions and Ni—S distances are consistent with the `non‐innocent' character of the dithiolene ligand. The Ni—C interactions at ~3.0 Å are analyzed and the multiple‐scattering parameters are also determined, leading to a better simulation for the overall EXAFS spectra. The 1‐hexene adduct 4 presents no pre‐edge feature, and its Ni K‐edge position shifts by ?0.8 eV in comparison with its starting dithiolene complex 3 . Consistently, EXAFS also showed that the Ni—S distances in 4 elongate by ~0.046 Å in comparison with 3 . The evidence confirms that the neutral complex is `reduced' upon addition of olefin, presumably by olefin donating the π‐electron density to the LUMO of 3 as suggested by UV/visible spectroscopy in the literature. 相似文献
This very first report of an X‐ray absorption spectroscopy experiment at Synchrotron SOLEIL is part of a long‐term study dedicated to pathological calcifications. Such biological entities composed of various inorganic and/or organic compounds also contain trace elements. In the case of urinary calculi, different papers already published have pointed out that these oligo‐elements may promote or inhibit crystal nucleation as well as growth of mineral. Use of this analytical tool specific to synchrotron radiation, allowing the determination of the local environment of oligo‐elements and thus their occupation site, contributes to the understanding of the role of trace elements in pathological calcifications. 相似文献
A multiple‐analyser‐crystal spectrometer for non‐resonant inelastic X‐ray scattering spectroscopy installed at beamline ID16 of the European Synchrotron Radiation Facility is presented. Nine analyser crystals with bending radii R = 1 m measure spectra for five different momentum transfer values simultaneously. Using a two‐dimensional detector, the spectra given by all analysers can be treated individually. The spectrometer is based on a Rowland circle design with fixed Bragg angles of about 88°. The energy resolution can be chosen between 30–2000 meV with typical incident‐photon energies of 6–13 keV. The spectrometer is optimized for studies of valence and core electron excitations resolving both energy and momentum transfer. 相似文献