Thermodynamic Calculation Dataset for Impurity-Controlled Germanium Deposition from GeCl4-MxCly-H2 Systems

This dataset contains the thermodynamic calculation data supporting the manuscript entitled “Thermodynamic optimization of impurity-controlled germanium deposition from GeCl4–MxCly–H2 for sustainable high-purity Ge production”. The dataset provides equilibrium composition data, impurity subsystem thermodynamic data, apparent single-pass conversion data, and ppb-level impurity verification data for GeCl4–MxCly–H2 systems, where M = B, P, As, Fe, Zn, and Cr. The calculations were performed to evaluate the effects of reaction temperature, system pressure, and H2/GeCl4 feed ratio on germanium deposition and impurity co-deposition during direct hydrogen reduction of germanium tetrachloride. The deposited files include:(1) a README data index describing the correspondence between the spreadsheets and manuscript figures;(2) Supplementary Data S1, containing equilibrium composition and process-window data used for the temperature, pressure, and feed-ratio analyses;(3) Supplementary Data S2, containing impurity-subsystem thermodynamic calculations, apparent conversion data, and ppb-level impurity verification. The data support the figure-level analyses of Ge yield, condensed-phase impurity distribution, impurity gas–solid partitioning, and thermodynamic impurity-control windows. These results should be interpreted as equilibrium thermodynamic predictions. Impurity dissolution in deposited Ge, non-ideal condensed-phase activities, mass transfer, surface reaction kinetics, nucleation, and crystal growth were not included in the calculations.