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

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Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations
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
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Description
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. (2020-08-21)
Subject Chemistry; Engineering; Physics
Keyword X-ray photoelectron spectroscopy (XPS), Semiconductors, Electronic structure, Cs2HgI4, Ternary halide semiconductor, Core-level photoelectron spectra, Valence band density of states, Ion sputtering effect
Related Publication 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 doi: 10.1016/j.optmat.2015.01.026
Notes 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.
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CITATION.cff
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Published Aug 24, 2026
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MD5: 3eab82232ce1ec37f1f159d5b4530cca
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: 2d710fd88f641b11400d24eb832caba5
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: 354083a55a5797e3be2e9983d933b6cd
creative Commons Attribution 4.0 International license notice and recommended attribution.
manifest.json
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MD5: 2ec7d792cf3acfd0e6c9ab2424c36fb7
machine-readable inventory of all files in the deposited data package and the relationships between numerical spectra and derived images.
xps.json
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Published Aug 24, 2026
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MD5: 58a215271ff8bb7c25f6f88c1c77d744
machine-readable metadata describing the sample, XPS instrument, excitation source, acquisition parameters, measurement geometry, calibration, processing, spectral regions, related publication, and license.
Cs2HgI4_Cs_4s.png
Cs2HgI4_Cs_4s.png
image/PNG Image - 89.6 KB
Published Aug 24, 2026
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MD5: 694b832fa9c54a4f623bb42ee13be20e
XPS spectrum of Cs 4s core level
Cs2HgI4_Cs_M_N_N.png
Cs2HgI4_Cs_M_N_N.png
image/PNG Image - 75.3 KB
Published Aug 24, 2026
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MD5: 401e5bdd43f5939564802108e31ba71c
comparison plot of Cesium Auger spectra (pristine vs ion-irradiated surface)
Cs2HgI4_C_1s.png
Cs2HgI4_C_1s.png
image/PNG Image - 81.4 KB
Published Aug 24, 2026
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MD5: 60663213f42de00ce2bc1f8f6e6cbbc1
XPS spectrum of C 1s core level before and after Ar⁺ sputtering
Cs2HgI4_Hg_4d.png
Cs2HgI4_Hg_4d.png
image/PNG Image - 84.8 KB
Published Aug 24, 2026
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MD5: cb901ffea97f4f391644de9abe0b2e9e
XPS spectrum of Hg 4d core level
Cs2HgI4_Hg_4f.png
Cs2HgI4_Hg_4f.png
image/PNG Image - 86.1 KB
Published Aug 24, 2026
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MD5: b86a236c96fb97f32bad647182f81b98
XPS spectrum of Hg 4f core level
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