Single crystal growth and the electronic structure of TlPb₂Br₅ (doi:10.48788/DVUA/EHLZIT)
(Вирощування монокристалів та електронна структура TlPb₂Br₅)

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Single crystal growth and the electronic structure of TlPb₂Br₅

doi:10.48788/DVUA/EHLZIT

DataverseUA

2026-08-24

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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

Single crystal growth and the electronic structure of TlPb₂Br₅

Survey, Core-Level, and Valence-Band XPS Spectra of the Pristine Surface

Вирощування монокристалів та електронна структура TlPb₂Br₅

doi:10.48788/DVUA/EHLZIT

Tkach, Vira (Frantsevich Institute for Problems of Materials Science of NAS of Ukraine)

O.Y. Khyzhun (Frantsevich Institute for Problems of Materials Science of NAS of Ukraine)

N.M. Denysіuk (Frantsevich Institute for Problems of Materials Science of NAS of Ukraine)

Luzhnyi Ivan Vasyliovych (Frantsevich Institute for Problems of Materials Science of NAS of Ukraine)

Kopylova Kateryna Ihorivna (Frantsevich Institute for Problems of Materials Science of NAS of Ukraine)

UHV ANALYSIS SYSTEM Centre, Department No. 47 of Surface Spectroscopy of Novel Materials, Frantsevich Institute for Problems of Materials Science of NAS of Ukraine

Frantsevych Institute for Problems of Materials Science of NAS of Ukraine

OriginLab

DataverseUA

DataverseUA

Tkach, Vira

Tkach, Vira

2026-08-22

https://doi.org/10.48788/DVUA/EHLZIT

Chemistry, Engineering, Physics, Semiconductors, X-ray photoelectron spectroscopy, Electronic structure, Quaternary chalcogenide, Core-level spectra

Condensed matter physics, Semiconductor

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.

XPS experiment dataset

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.

Original survey, core-level, and valence-band XPS spectra measured for the pristine surface of a TlPb2Br5 single crystal using a SPECS UHV-Analysis-System equipped with a PHOIBOS 150 hemispherical electron energy analyzer.

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

10.1016/j.optmat.2013.11.025

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

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CITATION.cff

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machine-readable citation metadata for the dataset in Citation File Format 1.2.0.

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data_dictionary.md

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definitions of the columns, physical quantities, units, tab delimiter, decimal-comma notation, data types, and import requirements for the numerical spectral files

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LICENSE.txt

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Creative Commons Attribution 4.0 International license notice and recommended attribution.

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manifest.json

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Machine-readable inventory of all files in the deposited data package and the relationships between numerical spectra and derived images.

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ReadMe.txt

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description of the dataset, deposited files, experimental procedures, acquisition parameters, and calibration information

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xps.json

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machine-readable metadata describing the sample, XPS instrument, excitation source, acquisition parameters, measurement geometry, calibration, processing, spectral regions, related publication, and license.

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TlPb2Br5_Br_3d.jpg

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Graphical representation of the Br 3d core-level XPS spectrum.

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TlPb2Br5_Br_3p.jpg

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Graphical representation of the Br 3p core-level XPS spectrum.

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TlPb2Br5_C_1s.jpg

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Graphical representation derived from the pristine-surface C 1s XPS spectrum.

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TlPb2Br5_Pb_Tl_4f.jpg

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Graphical representation of the Tl 4f core-level and Pb 4f core-level XPS spectrum

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TlPb2Br5_surv.jpg

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Graphical representation of the XPS survey spectrum.

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TlPb2Br5_VB.jpg

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Graphical representation of the valence-band XPS spectrum.

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TlPb2Br5_VB_Ar.txt

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spectral data for the valence-band XPS spectrum acquired after Ar+ ion irradiation.

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TlPb2Br5 _Br_3p.txt

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spectral data for spectral data for the Br 3p core-level XPS spectrum acquired from the pristine surface.

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TlPb2Br5 _surv_Ar.txt

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spectral data for XPS survey spectrum acquired from the pristine surface.

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TlPb2Br5_Br_3d.txt

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pectral data for spectral data for the Br 3d core-level XPS spectrum acquired from the pristine surface.

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TlPb2Br5_Br_3d_Ar.txt

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- spectral data for the Br 3d core-level XPS spectrum acquired after Ar+ ion irradiation

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TlPb2Br5_Br_3p_Ar.txt

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spectral data for the Br 3p core-level XPS spectrum acquired after Ar+ ion irradiation

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TlPb2Br5_C_1s.txt

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spectral data for C 1s electrons (pristine surface)

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TlPb2Br5_C_1s_Ar.txt

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spectral data for the C 1s XPS spectrum acquired after Ar+ ion irradiation

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TlPb2Br5_Pb_Tl_4d.txt

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spectral data for the combined Pb 4d and Tl 4d core-level XPS region acquired from the pristine surface

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TlPb2Br5_Pb_Tl_4d_Ar.txt

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spectral data for the combined Pb 4d and Tl 4d core-level XPS region acquired after Ar+ ion irradiation

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TlPb2Br5_Pb_Tl_4f.txt

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spectral data fordata for the Tl 4f core-level XPS spectrum acquired from the pristine surface

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TlPb2Br5_Pb_Tl_4f_Ar.txt

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spectral data for the combined Pb 4f and Tl 4f core-level XPS region acquired after Ar+ ion irradiation

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TlPb2Br5_surv.txt

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spectral data for XPS survey spectrum acquired from the pristine surface

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TlPb2Br5_VB.txt

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spectral data for the valence-band XPS spectrum acquired from the pristine surface

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