Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculationshttps://doi.org/10.48788/DVUA/JSPAOFTkach, ViraO.Y. KhyzhunN.M. DenysіukLuzhnyi Ivan VasyliovychDataverseUA2026-08-242026-08-24T10:25:23ZExperimental 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.ChemistryEngineeringPhysicsX-ray photoelectron spectroscopy (XPS)SemiconductorsElectronic structureCs2HgI4Ternary halide semiconductorCore-level photoelectron spectraValence band density of statesIon sputtering effectEnglishLavrentyev, 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, https://doi.org/10.1016/j.optmat.2015.01.0262014-11-20Tkach, ViraUHV ANALYSIS SYSTEM Centre, Department No. 47 of Surface Spectroscopy of Novel Materials, Frantsevich Institute for Problems of Materials Science of NAS of Ukraine2026-08-212014-09-202014-11-202014-09-012014-11-20XPS experiment datasetPrimary 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.CC BY 4.0