2021
DOI: 10.15330/pcss.22.3.568-576
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First-Principles Calculations of Stable Geometric Configuration and Thermodynamic Parameters of Cadmium Sulfide Thin-Film Condensates

Abstract: Thin-film CdS layers obtained by the open evaporation method in vacuum are considered and cluster models for calculation of crystal, band structure and thermodynamic parameters are proposed. The thermodynamic parameters of the formation energy ΔE, enthalpy of formation ΔH, Gibbs energy ΔG, entropy ΔS and specific heat capacities at constant pressure and volume for cubic and hexagonal crystallographic modifications are determined. The stable crystal structure for cadmium sulfide was determined from the analysis… Show more

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Cited by 3 publications
(1 citation statement)
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“…As a result, the authors found a strong nonlinearity of the vibrations of the copper atoms in Cu7PS6. The described process included charging/discharging at a rate of 0.1 C. Publication [40] is devoted to the main calculations of the steady-state geometric configuration and thermodynamic parameters of thin-film cadmium condensation sulfide. The authors found that modifying wurtzite provides a more stable crystal structure of cadmium sulfide at medium and high temperatures.…”
Section: State-of-the-artmentioning
confidence: 99%
“…As a result, the authors found a strong nonlinearity of the vibrations of the copper atoms in Cu7PS6. The described process included charging/discharging at a rate of 0.1 C. Publication [40] is devoted to the main calculations of the steady-state geometric configuration and thermodynamic parameters of thin-film cadmium condensation sulfide. The authors found that modifying wurtzite provides a more stable crystal structure of cadmium sulfide at medium and high temperatures.…”
Section: State-of-the-artmentioning
confidence: 99%