Insights into the electronic structure of 
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 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory

Regoutz, Anna; Ganose, Alex M.; Blumenthal, Lars; Schlueter, Christoph; Lee, Tien‐Lin; Kieslich, Gregor; Cheetham, Anthony K.; Kerherve, Gwilherm; Huang, Y. S.; Chen, Ruei-San; Vinai, Giovanni; Pincelli, Tommaso; Panaccione, G.; Zhang, Kelvin H. L.; Egdell, R.G.; Lischner, Johannes; Scanlon, David O.; Payne, David J.

doi:10.1103/physrevmaterials.3.025001

Cited by 12 publications

(14 citation statements)

References 55 publications

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“…Such agreement between peak positions and intensities predicted by hybrid DFT with XPS is similar to previous reports in a variety of d -block materials in the absence of plasmon features. 59 − 61 In addition, we detect Cs, Zr, and Cl in the XPS survey scan (see Figure S10 and the SI for details), which is consistent with the expected presence of these elements for the Cs 2 ZrCl 6 NC thin film sample.…”

supporting

confidence: 82%

Colloidal Synthesis and Optical Properties of Perovskite-Inspired Cesium Zirconium Halide Nanocrystals

Abfalterer

Shamsi

Kubicki

et al. 2020

ACS Materials Lett.

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Optoelectronic devices based on lead halide perovskites are processed in facile ways, yet are remarkably efficient. There are extensive research efforts investigating lead-free perovskite and perovskite-related compounds, yet there are challenges to synthesize these materials in forms that can be directly integrated into thin film devices rather than as bulk powders. Here, we report on the colloidal synthesis and characterization of lead-free, antifluorite Cs 2 ZrX 6 (X = Cl, Br) nanocrystals that are readily processed into thin films. We use transmission electron microscopy and powder X-ray diffraction measurements to determine their size and structural properties, and solid-state nuclear magnetic resonance measurements reveal the presence of oleate ligand, together with a disordered distribution of Cs surface sites. Density functional theory calculations reveal the band structure and fundamental band gaps of 5.06 and 3.91 eV for Cs 2 ZrCl 6 and Cs 2 ZrBr 6 , respectively, consistent with experimental values. Finally, we demonstrate that the Cs 2 ZrCl 6 and Cs 2 ZrBr 6 nanocrystal thin films exhibit tunable, broad white photoluminescence with quantum yields of 45% for the latter, with respective peaks in the blue and green spectral regions and mixed systems exhibiting properties between them. Our work represents a critical step toward the application of lead-free Cs 2 ZrX 6 nanocrystal thin films into next-generation light-emitting applications.

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supporting

confidence: 82%

Colloidal Synthesis and Optical Properties of Perovskite-Inspired Cesium Zirconium Halide Nanocrystals

Abfalterer

Shamsi

Kubicki

et al. 2020

ACS Materials Lett.

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“…While there had been some debate on the origin of the major emission at 6.0 eV, Grovesnor et al used REELS to determine both surface and bulk plasmons as the primary origin of these emissions (though small shake-up features could not be discounted as contributing), and further observed a similar process within Co metal. 375 Similar insights are available to more complex systems, such as metal oxides 376,377 and semiconductors. 378 For example, REELS has been used in combination with XPS and theoretical calculations to probe OsO 2 where again, REELS was able to identify the presence and energy of a plasmon.…”

Section: Probing Surface Valence and Conduction Band Electronic Propertiesmentioning

confidence: 92%

“…This measurement contributed to the complete understanding of the electronic configuration through theoretical modelling of the density-of-states applied to the valence region of the photoelectron spectrum. 376…”

Section: Probing Surface Valence and Conduction Band Electronic Propertiesmentioning

confidence: 99%

Advanced XPS characterization: XPS-based multi-technique analyses for comprehensive understanding of functional materials

Isaacs

Davies-Jones

Davies

et al. 2021

Mater. Chem. Front.

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“…To date, no theoretical study of satellites in tungsten has been reported. Such a treatment requires the use of many-body perturbation theory (MBPT), which has already shown promise for the determination of plasmon satellites in sodium [35], aluminium [35,36], germanium [36], and silicon [37][38][39], but also heavier transition metal compounds [40][41][42].…”

Section: Introductionmentioning

confidence: 99%

Lifetime effects and satellites in the photoelectron spectrum of tungsten metal

et al. 2022

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Tungsten (W) is an important and versatile transition metal and has a firm place at the heart of many technologies. A popular experimental technique for the characterization of tungsten and tungsten-based compounds is x-ray photoelectron spectroscopy (XPS), which enables the assessment of chemical states and electronic structure through the collection of core level and valence band spectra. However, in the case of tungsten metal, open questions remain regarding the origin, nature, and position of satellite features that are prominent in the photoelectron spectrum. These satellites are a fingerprint of the electronic structure of the material and have not been thoroughly investigated, at times leading to their misinterpretation. The present work combines high-resolution soft and hard x-ray photoelectron spectroscopy (SXPS and HAXPES) with reflected electron energy loss spectroscopy (REELS) and a multitiered ab initio theoretical approach, including density functional theory (DFT) and many-body perturbation theory (G0W0 and GW + C), to disentangle the complex set of experimentally observed satellite features attributed to the generation of plasmons and interband transitions. This combined experiment-theory strategy is able to uncover previously undocumented satellite features, improving our understanding of their direct relationship to tungsten's electronic structure. Furthermore, it lays the groundwork for future studies into tungsten-based mixed-metal systems and holds promise for the reassessment of the photoelectron spectra of other transition and post-transition metals, where similar questions regarding satellite features remain.

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Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory

Cited by 12 publications

References 55 publications

Colloidal Synthesis and Optical Properties of Perovskite-Inspired Cesium Zirconium Halide Nanocrystals

Colloidal Synthesis and Optical Properties of Perovskite-Inspired Cesium Zirconium Halide Nanocrystals

Advanced XPS characterization: XPS-based multi-technique analyses for comprehensive understanding of functional materials

Lifetime effects and satellites in the photoelectron spectrum of tungsten metal

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