Single crystal growth and the electronic structure of TlPb₂Br₅

Version 1.1
Single crystal growth and the electronic structure of TlPb₂Br₅
Tkach, Vira; O.Y. Khyzhun; N.M. Denysіuk; Luzhnyi Ivan Vasyliovych; Kopylova Kateryna Ihorivna, 2026, "Single crystal growth and the electronic structure of TlPb₂Br₅", https://doi.org/10.48788/DVUA/EHLZIT, DataverseUA, V1
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Description
This dataset contains survey, high-resolution core-level, and valence-band X-ray photoelectron spectroscopy (XPS) data obtained from the pristine surface of a TlPb2Br5 single crystal grown by the Bridgman–Stockbarger technique. The deposited files cover the Tl-4f, Pb-4f, and Br-3d core levels together with the valence-band region and include both numerical spectral data and corresponding graphical representations. The data can be used to examine the elemental composition, core-level electronic states, and valence electronic structure of the untreated TlPb2Br5 single-crystal surface. All deposited spectra correspond to the pristine surface. (2026-08-22)
Subject Chemistry; Engineering; Physics
Keyword Semiconductors, X-ray photoelectron spectroscopy, Electronic structure, Quaternary chalcogenide, Core-level spectra
Related Publication Khyzhun, O.Y., Bekenev, V.L., Parasyuk, O.V., Myronchuk, G.L., and Kityk, I.V. (2014). Electronic structure and optical properties of TlPb2Br5 single crystals. Optical Materials, 36(4), 789–794. https://doi.org/10.1016/j.optmat.2013.11.025 doi: 10.1016/j.optmat.2013.11.025
Notes Sample information: Material: TlPb2Br5 single crystal Crystal-growth method: Bridgman–Stockbarger technique Surface condition: pristine Deposited spectral regions: survey, Tl 4f, Pb 4f, Br 3d, and valence band XPS measurement parameters: System: SPECS UHV-Analysis-System, Germany Electron energy analyzer: PHOIBOS 150 hemispherical analyzer Excitation source: Mg K-alpha radiation Photon energy: 1253.6 eV Anode voltage: 10 kV Emission current: 10 mA X-ray source power: 100 W Analyzer pass energy: 30 eV Analysis chamber pressure: approximately 4 × 10^-10 mbar Binding-energy range: 1000 to -10 eV Energy step: 0.1 eV Dwell time: 0.1 s Source angle: 45° Source-to-sample-plane angle: 55° Analyzer take-off angle: 90° relative to the sample surface (normal emission) The spectrometer energy scale was calibrated using the Au 4f7/2 and Cu 2p3/2 lines of pure gold and copper reference samples at binding energies of 84.00 ± 0.05 eV and 932.66 ± 0.05 eV, respectively. Charging-related energy shifts were corrected using the C 1s line of adventitious hydrocarbon contamination. Samples were mounted on a molybdenum sample holder.
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CITATION.cff
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Published Aug 24, 2026
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MD5: 3fbd80d1eaac0fdf79aa2e5e69b021ee
machine-readable citation metadata for the dataset in Citation File Format 1.2.0.
data_dictionary.md
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Published Aug 24, 2026
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MD5: b31b925c55aff3d8cfbaa788a25dae2b
definitions of the columns, physical quantities, units, tab delimiter, decimal-comma notation, data types, and import requirements for the numerical spectral files
LICENSE.txt
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Published Aug 24, 2026
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MD5: d5ccaa8b7637ab5bad821e6fceb70ea2
Creative Commons Attribution 4.0 International license notice and recommended attribution.
manifest.json
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Published Aug 24, 2026
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MD5: 1244396fb4c6377a3a4acf124eba78d2
Machine-readable inventory of all files in the deposited data package and the relationships between numerical spectra and derived images.
ReadMe.txt
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Published Aug 24, 2026
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MD5: 86789374f10a12a07bb5c9c265ed8001
description of the dataset, deposited files, experimental procedures, acquisition parameters, and calibration information
xps.json
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Published Aug 24, 2026
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MD5: 79fed88fa7953349e1907400420cdd15
machine-readable metadata describing the sample, XPS instrument, excitation source, acquisition parameters, measurement geometry, calibration, processing, spectral regions, related publication, and license.
TlPb2Br5_Br_3d.jpg
TlPb2Br5_Br_3d.jpg
image/JPEG Image - 846.9 KB
Published Aug 24, 2026
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MD5: b91b4878ce32da965320ae8fc59bb026
Graphical representation of the Br 3d core-level XPS spectrum.
TlPb2Br5_Br_3p.jpg
TlPb2Br5_Br_3p.jpg
image/JPEG Image - 909.2 KB
Published Aug 24, 2026
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MD5: 2225387ffec74247ff87ba3afca9805e
Graphical representation of the Br 3p core-level XPS spectrum.
TlPb2Br5_C_1s.jpg
TlPb2Br5_C_1s.jpg
image/JPEG Image - 977.6 KB
Published Aug 24, 2026
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MD5: 2b0d749eca1ad789eba1b49c4767153a
Graphical representation derived from the pristine-surface C 1s XPS spectrum.
TlPb2Br5_Pb_Tl_4f.jpg
TlPb2Br5_Pb_Tl_4f.jpg
image/JPEG Image - 1008.6 KB
Published Aug 24, 2026
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MD5: 3c1c3a238a893642df2fa777a64ca8fe
Graphical representation of the Tl 4f core-level and Pb 4f core-level XPS spectrum
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