Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculationsdoi:10.48788/DVUA/JSPAOFDataverseUA2026-08-241Tkach, 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, V1Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculationsHigh-Resolution Core-Level, Valence-Band, and Survey Spectra of Unmodified and Ion-Sputtered SurfacesДослідження електронного стану та остовних рівнів монокристала Cs2HgI4 методом РФЕСdoi:10.48788/DVUA/JSPAOFTkach, ViraO.Y. KhyzhunN.M. DenysіukLuzhnyi Ivan VasyliovychUHV ANALYSIS SYSTEM Centre, Department No. 47 of Surface Spectroscopy of Novel Materials, Frantsevich Institute for Problems of Materials Science of NAS of UkraineFrantsevych Institute for Problems of Materials Science of NAS of Ukraine2014-11-20Kyiv, UkrainePrimary 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.DataverseUADataverseUATkach, ViraTkach, Vira2026-08-212026-08-26ChemistryEngineeringPhysicsX-ray photoelectron spectroscopy (XPS)SemiconductorsElectronic structureCs2HgI4Ternary halide semiconductorCore-level photoelectron spectraValence band density of statesIon sputtering effectCondensed matter physicsSurface scienceSemiconductorExperimental 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.2014-09-202014-11-202014-09-012014-11-20XPS experiment datasetMaterial: 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.2015.01.02610.1016/j.optmat.2015.01.026Lavrentyev, 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.2015.01.026CITATION.cffmachine-readable citation metadata for the dataset in Citation File Format 1.2.0.application/octet-streamdata_dictionary.mddefinitions of the columns, physical quantities, units, tab delimiter, decimal-comma notation, data types, and import requirements for the numerical spectral files.text/markdownLICENSE.txtcreative Commons Attribution 4.0 International license notice and recommended attribution.text/plainmanifest.jsonmachine-readable inventory of all files in the deposited data package and the relationships between numerical spectra and derived images.application/jsonxps.jsonmachine-readable metadata describing the sample, XPS instrument, excitation source, acquisition parameters, measurement geometry, calibration, processing, spectral regions, related publication, and license.application/jsonCs2HgI4_Cs_4s.pngXPS spectrum of Cs 4s core levelimage/pngCs2HgI4_Cs_M_N_N.png comparison plot of Cesium Auger spectra (pristine vs ion-irradiated surface)image/pngCs2HgI4_C_1s.pngXPS spectrum of C 1s core level before and after Ar⁺ sputteringimage/pngCs2HgI4_Hg_4d.pngXPS spectrum of Hg 4d core levelimage/pngCs2HgI4_Hg_4f.pngXPS spectrum of Hg 4f core levelimage/pngCs2HgI4_I_3d.jpgXPS spectrum of I 3d core levelimage/jpegCs2HgI4_I_3p.pngXPS spectrum of I 3p core levelimage/pngCs2HgI4_I_M_N_N.jpgcomparison plot of Iodine Auger spectra (raw vs Ar⁺ sputtered surface)image/jpegCs2HgI4_O_1s.jpgXPS spectrum of O 1s core level before and after Ar⁺ sputteringimage/jpegCs2HgI4_surv.pngsurvey XPS data raw surface and survey XPS data after Ar⁺ sputtering image/pngCs2HgI4_VB.jpgXPS spectrum of VB core levelimage/jpegCs2HgI4_Cs_4p.pngXPS spectrum of Cs 4p core levelimage/pngCs2HgI4_Cs_4p.txtspectral data for Cs 4p electrons (raw surface)text/plainCs2HgI4_Cs_4p_Ar.txt spectral data for Cs 4p electrons after Ar⁺ sputteringtext/plainCs2HgI4_Cs_4s.txtspectral data for Cs 4s electrons (raw surface)text/plainCs2HgI4_Cs_4s_Ar.txt spectral data for Cs 4s electrons after Ar⁺ sputteringtext/plainCs2HgI4_Cs_M_N_N.txtCesium Auger spectrum Cs M₄,₅N₄₅N₄₅ (raw surface)text/plainCs2HgI4_Cs_M_N_N_Ar.txtCesium Auger spectrum Cs M₄,₅N₄₅N₄₅ after Ar⁺ sputteringtext/plainCs2HgI4_C_1s.txtspectral data for C 1s electrons (raw surface)text/plainCs2HgI4_C_1s_Ar.txt spectral data for C 1s electrons after Ar⁺ sputteringtext/plainCs2HgI4_Hg_4d.txtspectral data for Hg 4d electrons (raw surface)text/plainCs2HgI4_Hg_4d_Ar.txtspectral data for Hg 4d electrons after Ar⁺ sputteringtext/plainCs2HgI4_Hg_4f.txtspectral data for Hg 4f electrons (raw surface)text/plainCs2HgI4_Hg_4f_Ar.txtspectral data for Hg 4f electrons after Ar⁺ sputteringtext/plainCs2HgI4_I_3d.txtspectral data for I 3d electrons (raw surface)text/plainCs2HgI4_I_3d_Ar.txtspectral data for I 3d electrons after Ar⁺ sputteringtext/plainCs2HgI4_I_3p.txtspectral data for I 3d electrons (raw surface)text/plainCs2HgI4_I_3p_Ar.txtspectral data for I 3p electrons after Ar⁺ sputteringtext/plainCs2HgI4_I_M_N_N.txtodine Auger spectrum I M₄,₅N₄₅N₄₅ (raw surface)text/plainCs2HgI4_I_M_N_N_Ar.txtIodine Auger spectrum I M₄,₅N₄₅N₄₅ after Ar⁺ sputteringtext/plainCs2HgI4_O_1s.txtspectral data for O 1s electrons (raw surface)text/plainCs2HgI4_O_1s_Ar.txtspectral data for O 1s electrons after Ar⁺ sputteringtext/plainCs2HgI4_surv.txtsurvey XPS spectrum (raw surface)text/plainCs2HgI4_surv_Ar.txtsurvey XPS spectrum after Ar⁺ sputteringtext/plainCs2HgI4_VB.txtvalence band spectrum (raw surface)text/plainCs2HgI4_VB_Ar.txtvalence band spectrum after Ar⁺ sputteringtext/plainreadMe.txtdescription of the dataset, deposited files, experimental procedures, acquisition parameters, and calibration informationtext/plain