Potential Effect on the Properties of Cu3BiS3 Thin Film Co-electrodeposited in Aqueous Solution Enriched Using DFT Calculation

• Published in: Journal of electronic materials 2022-12, Vol.51 (12), p.7223-7233
• Main Authors: Oubakalla, M., Bouachri, M., Beraich, M., Taibi, M., Guenbour, A., Bellaouchou, A., Bentiss, F., Zarrouk, A., Fahoume, M.
• Format: Article
• Language: English
• Subjects: Approximation; Aqueous solutions; Characterization and Evaluation of Materials; Chemistry and Materials Science; Electrodeposition; Electrodes; Electronics and Microelectronics; Energy gap; Fluorine; Instrumentation; Laboratories; Materials Science; Mathematical analysis; Morphology; Nitrates; Optical and Electronic Materials; Optical properties; Original Research Article; Raman spectra; Scanning electron microscopy; Solid State Physics; Thin films; Tin oxides; Visible spectrum; Voltammetry; X-ray diffraction
• ISSN: 0361-5235; 1543-186X
• DOI: 10.1007/s11664-022-09964-2

In order to optimize the potential ( U ) to allow the synthesis of Cu 3 BiS 3 (CBS) thin films by co-electrodeposition, the synthesized samples on fluorine-doped tin oxide (FTO) were sulfurized and then analyzed by many techniques. For U  = −0.95 V, x-ray diffraction (XRD) shows the major presence of Cu 3 BiS 3 characteristic peaks at 31.27°, 28.99°, and 34.81° as well as the main peak at 280 cm −1 in their Raman spectra. However, the potential decrease to U  = −1.05 V introduced a broadening of the main peaks on the two XRD and Raman spectra. With regard to the morphology, scanning electron microscopy (SEM) mapping analysis shows a well-defined grain shape for U  = −0.95 V, which varies with the variation in U . In addition, the UV–visible spectrum indicates that the optical band gap decreases from 1.44 eV to 1.33 eV when the potential U varies from −1.050 V to −0.950 V. The CBS semiconductor nature was also highlighted by the theoretical DFT calculations in the generalized gradient approximation with modified Becke–Johnson (GGA + mbJ) condition. This theoretical enrichment confirms that the CBS optical band gap is about 1.42–1.52 eV, which is comparable to that of the experimental study.