Abstract
In the present work the theoretical methods B3LYP/SDD, GGA and BP86/TZ2P were used for quantum-chemical calculations of lead chalcogenides. It is shown that these levels of theory are applicable for assessment of their geometric parameters, Raman and IR spectra and thermodynamic characteristics. It is shown that there are correlations between the experimental and calculated characteristics of lead sulphide, selenide and telluride. The influence of different isotopes of lead, sulphur, selenium and tellurium on the thermodynamic parameters and the Raman spectra for the lead chalcogenides is shown.
Highlights
Lead chalcogenides compounds of PbS, PbSe, PbTe are narrow band-gap semiconductors used in infrared detectors, thermoelectric devices and photoresistors
The frequencies calculated by the two methods of IR and Raman spectra of lead halides are close to the experimental values (Fig. 2, 3) with a coefficient of correlation of 0.998 and a standard deviation of 9 %
We observed quite reliable linear correlation (1–8), which showed that the calculations for lead halides by the PM3 and B3LYP/SDD methods correctly describe the geometry, and the thermodynamic parameters such as enthalpies (ΔH ) and entropies (S ) of formation, and the dissociation energies (D0)
Summary
Lead chalcogenides compounds of PbS, PbSe, PbTe are narrow band-gap semiconductors used in infrared detectors, thermoelectric devices and photoresistors. We used the bond lengths of compounds of lead, the frequency of stretching and deformation vibrations in the IR spectra of two- and four-coordinated lead compounds, as well as the band gap of crystalline halides, and the entropy and enthalpy of formation and dissociation energies of compounds of lead in the gas phase (Table 1).
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