Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations (doi:10.48788/DVUA/JSPAOF)
(Дослідження електронного стану та остовних рівнів монокристала Cs2HgI4 методом РФЕС)

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Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

doi:10.48788/DVUA/JSPAOF

DataverseUA

2026-08-24

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Tkach, Vira; O.Y. Khyzhun; N.M. Denysіuk; Luzhnyi Ivan Vasyliovych, 2026, "Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations", https://doi.org/10.48788/DVUA/JSPAOF, DataverseUA, V1

Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

High-Resolution Core-Level, Valence-Band, and Survey Spectra of Unmodified and Ion-Sputtered Surfaces

Дослідження електронного стану та остовних рівнів монокристала Cs2HgI4 методом РФЕС

doi:10.48788/DVUA/JSPAOF

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)

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

2014-11-20

Primary experimental XPS spectra (survey, Cs 3d, Hg 4f, I 3d core levels, and valence band) recorded for pristine and ion-etched Cs2HgI4 single crystal surfaces using a SPECS UHV system equipped with a PHOIBOS 150 analyzer.

DataverseUA

DataverseUA

Tkach, Vira

Tkach, Vira

2026-08-21

2026-08-26

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

Chemistry, Engineering, Physics, X-ray photoelectron spectroscopy (XPS), Semiconductors, Electronic structure, Cs2HgI4, Ternary halide semiconductor, Core-level photoelectron spectra, Valence band density of states, Ion sputtering effect

Condensed matter physics, Surface science, Semiconductor

Experimental X-ray photoelectron spectroscopy (XPS) dataset collected for a Cs2HgI4 single crystal synthesized via the vertical Bridgman–Stockbarger method. The dataset encompasses wide-range survey energy scans, high-resolution core-level regions (Cs 3d, Hg 4f, and I 3d), as well as low-binding-energy valence-band spectra. Measurements were conducted both on the pristine surface (cleaved in ultra-high vacuum) and following surface bombardment with low-energy Ar+ ions. The deposited files include digitized numerical spectral curves and high-quality vector plots suitable for analyzing chemical states, stoichiometry, and electronic density of states.

2014-09-20-2014-11-20

2014-09-01-2014-11-20

XPS experiment dataset

Material: Cs2HgI4 single crystal; Crystal-growth method: vertical Bridgman–Stockbarger technique; Surface condition: pristine (cleaved in UHV) and Ar+-ion irradiated; Deposited spectral regions: survey, Cs 3d, Hg 4f, I 3d, and valence band. System: SPECS UHV-Analysis-System (Germany); Electron energy analyzer: PHOIBOS 150 hemispherical analyzer; Excitation source: Mg K-alpha radiation (photon energy: 1253.6 eV); X-ray source power: 100 W (anode voltage: 10 kV, emission current: 10 mA); 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; 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 set at 284.8 eV. Samples were mounted on a molybdenum sample holder.

Primary experimental XPS spectra (survey, Cs 3d, Hg 4f, I 3d core levels, and valence band) recorded for pristine and ion-etched Cs2HgI4 single crystal surfaces using a SPECS UHV system equipped with a PHOIBOS 150 analyzer.

Lavrentyev, A.A., Gabrelian, B.V., Vu, V.T., Parasyuk, O.V., Fedorchuk, A.O., and Khyzhun, O.Y. (2015). Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations. Optical Materials, 42, 351–360. https://doi.org/10.1016/j.optmat.2015.01.026

10.1016/j.optmat.2015.01.026

Lavrentyev, A.A., Gabrelian, B.V., Vu, V.T., Parasyuk, O.V., Fedorchuk, A.O., and Khyzhun, O.Y. (2015). Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations. Optical Materials, 42, 351–360. https://doi.org/10.1016/j.optmat.2015.01.026

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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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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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Cs2HgI4_Cs_4s.png

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XPS spectrum of Cs 4s core level

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Cs2HgI4_Cs_M_N_N.png

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comparison plot of Cesium Auger spectra (pristine vs ion-irradiated surface)

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Cs2HgI4_C_1s.png

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XPS spectrum of C 1s core level before and after Ar⁺ sputtering

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Cs2HgI4_Hg_4d.png

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XPS spectrum of Hg 4d core level

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Cs2HgI4_Hg_4f.png

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XPS spectrum of Hg 4f core level

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Cs2HgI4_I_3d.jpg

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XPS spectrum of I 3d core level

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Cs2HgI4_I_3p.png

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XPS spectrum of I 3p core level

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Cs2HgI4_I_M_N_N.jpg

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comparison plot of Iodine Auger spectra (raw vs Ar⁺ sputtered surface)

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Cs2HgI4_O_1s.jpg

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XPS spectrum of O 1s core level before and after Ar⁺ sputtering

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Cs2HgI4_surv.png

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survey XPS data raw surface and survey XPS data after Ar⁺ sputtering

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Cs2HgI4_VB.jpg

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XPS spectrum of VB core level

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Cs2HgI4_Cs_4p.png

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XPS spectrum of Cs 4p core level

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Cs2HgI4_Cs_4p.txt

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spectral data for Cs 4p electrons (raw surface)

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Cs2HgI4_Cs_4p_Ar.txt

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spectral data for Cs 4p electrons after Ar⁺ sputtering

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Cs2HgI4_Cs_4s.txt

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spectral data for Cs 4s electrons (raw surface)

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Cs2HgI4_Cs_4s_Ar.txt

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spectral data for Cs 4s electrons after Ar⁺ sputtering

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Cs2HgI4_Cs_M_N_N.txt

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Cesium Auger spectrum Cs M₄,₅N₄₅N₄₅ (raw surface)

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Cs2HgI4_Cs_M_N_N_Ar.txt

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Cesium Auger spectrum Cs M₄,₅N₄₅N₄₅ after Ar⁺ sputtering

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Cs2HgI4_C_1s.txt

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spectral data for C 1s electrons (raw surface)

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Cs2HgI4_C_1s_Ar.txt

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spectral data for C 1s electrons after Ar⁺ sputtering

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Cs2HgI4_Hg_4d.txt

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spectral data for Hg 4d electrons (raw surface)

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Cs2HgI4_Hg_4d_Ar.txt

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spectral data for Hg 4d electrons after Ar⁺ sputtering

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Cs2HgI4_Hg_4f.txt

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spectral data for Hg 4f electrons (raw surface)

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Cs2HgI4_Hg_4f_Ar.txt

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spectral data for Hg 4f electrons after Ar⁺ sputtering

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Cs2HgI4_I_3d.txt

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spectral data for I 3d electrons (raw surface)

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Cs2HgI4_I_3d_Ar.txt

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spectral data for I 3d electrons after Ar⁺ sputtering

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Cs2HgI4_I_3p.txt

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spectral data for I 3d electrons (raw surface)

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Cs2HgI4_I_3p_Ar.txt

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spectral data for I 3p electrons after Ar⁺ sputtering

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Cs2HgI4_I_M_N_N.txt

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odine Auger spectrum I M₄,₅N₄₅N₄₅ (raw surface)

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Cs2HgI4_I_M_N_N_Ar.txt

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Iodine Auger spectrum I M₄,₅N₄₅N₄₅ after Ar⁺ sputtering

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Cs2HgI4_O_1s.txt

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spectral data for O 1s electrons (raw surface)

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Cs2HgI4_O_1s_Ar.txt

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spectral data for O 1s electrons after Ar⁺ sputtering

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Cs2HgI4_surv.txt

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survey XPS spectrum (raw surface)

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Cs2HgI4_surv_Ar.txt

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survey XPS spectrum after Ar⁺ sputtering

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Cs2HgI4_VB.txt

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valence band spectrum (raw surface)

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Cs2HgI4_VB_Ar.txt

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valence band spectrum after Ar⁺ sputtering

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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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