Abstract
In this study, we report for the first time the results of ab initio calculations of the electronic energy spectra and optical functions for the thin films of solid-state solution CdSe1–xSx (x = 0, 0.25, 0.50, 0.75 and 1.00). A case of interaction of these films with CO molecules is also considered, which is practically important in relation to the problem of developing new CO sensors. Concentration dependences of the energy gaps associated with the main optical transitions in CdSe1–xSx, Г8v–Г6c and Г7v–Г6c (levels in the Г point of Brillouin zone; v and c subsymbols correspond to the valence band and conduction band, respectively), are studied and a spin–orbit decoupling is evaluated. It is demonstrated that the concentration dependences of these energy gaps are quadratic, with a characteristic ‘bending’ parameter equal to 0.13 and 0.12, respectively, for the Г8v–Г6c and Г7v–Г6c transitions. Interaction of the thin films with CO imposes a tendency to increasing bandgap and transforming its concentration dependence to linear one. It is also revealed that the above interaction corresponds to exothermic adsorption processes and the corresponding adsorption energy is determined. The concentration dependences of optical properties are mainly studied on the example of refractive index at the light wavelength 500 nm. Moreover, we elucidate the influence of adsorption of CO gas occurring on the surface of CdSe1–xSx thin films on their optical functions. Finally, the electronic band structure and the main optical properties obtained theoretically in this work are compared with the experimental data known from the literature, which reveals a fair agreement with the experiment.
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Acknowledgements
This work was supported by the Project for Young Scientists No. 0121U108649 granted by the Ministry of Education and Science of Ukraine. Computer calculations have been performed using the CASTEP code at ICM of Warsaw University (under the Project #GB81-13) and WCSS of Wrocław University of Technology (under the Project No 053).
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Kashuba, A.I., Andriyevsky, B., Kushnir, O.S. et al. Concentration dependences of electronic band structure of CdSe1–xSx thin films. Appl Nanosci 13, 4761–4770 (2023). https://doi.org/10.1007/s13204-022-02613-4
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DOI: https://doi.org/10.1007/s13204-022-02613-4