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Abstract
Geometric and thermodynamic parameters of cubic PbS crystals were obtained using thecomputer calculations of the thermodynamic parameters within density functional theory methodDFT. Cluster models for the calculation based on the analysis of the crystal and electronicstructure. Temperature dependence of energy ΔE and enthalpy ΔH, Gibbs free energy ΔG, heatcapacity at constant pressure CP and constant volume CV, entropy ΔS were determined on thebasis of ab initio calculations of the crystal structure of molecular clusters. Analytical expressions oftemperature dependences of thermodynamic parameters which were approximated withquantum-chemical calculation points have been presented. Experimental results compared withtheoretically calculated data.
Highlights
About the unique properties of lead sulfide was known long ago
It is important to note that the band gap of lead sulfide is the highest among other lead chalcogenide compounds
The dependences of energy ΔE, enthalpy ΔH, Gibbs free energy ΔG, entropy ΔS and heats capacities at constant volume CV and constant pressure CP for PbS crystals at temperatures from 20 K to 1000 К are presented on fig. 2-4
Summary
About the unique properties of lead sulfide was known long ago. Striking evidence of this can serve its first use in thermoelectric generators.Effective use of this compound due to its low thermal conductivity at high temperatures [1], a lot ellipsoidal character of energy spectrum (N=4), low lattice thermal conductivity (~2.092 J/m∙К) at relatively high carrier mobility (~0.1 m2/V s), high values of permittivity, low values of the band gap (0.41 eV [2]) [3] and their positive change with temperature [4], which are factors that contribute the efficient use of the material in thermoelectricity. About the unique properties of lead sulfide was known long ago. Striking evidence of this can serve its first use in thermoelectric generators. Effective use of this compound due to its low thermal conductivity at high temperatures [1], a lot ellipsoidal character of energy spectrum (N=4), low lattice thermal conductivity (~2.092 J/m∙К) at relatively high carrier mobility (~0.1 m2/V s), high values of permittivity, low values of the band gap (0.41 eV [2]) [3] and their positive change with temperature [4], which are factors that contribute the efficient use of the material in thermoelectricity. The combination of lead chalcogenides in solid solutions allows to achieving of higher performance thermoelectric efficiency
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