Electronic structure and optoelectronic properties of single-crystal Ge(S₀.₅Se₀.₅)
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Dataset: Electronic structure and optoelectronic properties of single-crystal Ge(S₀.₅Se₀.₅) Creators:A. Sabik¹², M. Grodzicki³⁴, J. M. Skelton⁵, S. Gorantla⁴⁶,A. Trembułowicz²⁷, M. J. Smiles⁸, T. Sobol¹, E. Beyer¹,B. Wolanin¹, R. Kudrawiec³⁴, T. D. Veal⁸, W. M. Linhart³ Corresponding author:wojciech.linhart@pwr.edu.pl Affiliations:¹ Solaris National Synchrotron Radiation Centre, Jagiellonian University, Czerwone Maki 98, 30-392 Kraków, Poland² Department of Physics and Astronomy, University of Wrocław, Institute of Experimental Physics, pl. M. Borna 9, 50-204 Wrocław, Poland³ Department of Semiconductor Materials Engineering, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland⁴ Łukasiewicz Research Network – PORT Polish Center for Technology Development, Stabłowicka 147, 54-066 Wrocław, Poland⁵ Department of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL, UK⁶ Materials Research Laboratory, University of Illinois Urbana-Champaign, Urbana, IL 61801, USA⁷ Academic Centre for Materials and Nanotechnology, AGH University of Krakow, Al. A. Mickiewicza 30, 30-059 Krakow, Poland⁸ Stephenson Institute for Renewable Energy and Department of Physics, University of Liverpool, Liverpool L69 7ZF, UK Description:This dataset contains experimental and computational data supporting the manuscript:"Electronic structure and optoelectronic properties of single-crystal Ge(S₀.₅Se₀.₅)". The dataset includes results from optical absorption, photoreflectance (PR), X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), and energy-dispersive X-ray spectroscopy (EDS), along with processed data used to generate all figures presented in the manuscript. Data Content and Structure:- Figures are provided in PNG (.png) format.- Processed data are provided in .txt, .vms, and .cif formats, or as ZIP archives. The DFT dataset includes:- optimised crystal structures (VASP POSCAR format),- per-structure projected density of states (PDoS),- a collated dataset of all structures,- computed structural probabilities (Pₙ) and weighted-average PDoS at an alloy-formation temperature T_F = 775 K,- representative input files for the Vienna Ab initio Simulation Package (VASP). File Naming:Files are organised into folders corresponding to figures in the manuscript. Methods:Experimental procedures, data acquisition, and processing methods are described in the associated manuscript. Folder Structure:Figure 1:Fig1.pngGeSeS.cif Figure 2:Fig2.pngGeSeS-TEM_SEM_EDS.zip Figure 3:Fig3.pngGeSeS_XPS_Synchrotron_light.vmsGeSeS_XPS_Xray_AlKalpha.vms Figure 4:Fig4.pngGeSeS_XPS_Xray_AlKalpha.vms Figure 5:Fig5.pngFig5a_absorption.txtFig5b_PR.zipFig5c_PAS.zip Figure 6:Fig6.pngData for Electronic structure of single-crystal Ge.zip Figure 7:Fig7.png Supplementary Data:Figure S1:S1.pngXPS_Ge2p_power_dependent.vms Figure S2:S2.pngGeSeS-TEM_SEM_EDS.zip Figure S3:S3.pngGeSeS_XPS_Xray_AlKalpha.vms Figure S4:S4.pngGeSeS_XPS_Synchrotron_light.vms Figure S5:S5.pngGeSeS_XPS_Xray_AlKalpha.vms Figure S6:S6.pngAu_synchrotron_light.vms Keywords:GeSeS, van der Waals materials, photoreflectance, XPS, optical absorption, DFT License:Creative Commons Attribution 4.0 International (CC BY 4.0)
