Synthesis, structural and crystal size effect on the optical properties of sprayed TiO2 thin films: Experiment and DFT TB-mbj

• Published in: Journal of alloys and compounds Vol. 819; p. 153010
• Main Authors: Zarhri, Zakaryaa, Avilés Cardos, Miguel Ángel, Ziat, Younes, Hammi, Maryama, El Rhazouani, Omar, Cruz Argüello, Julio Cesar, Avellaneda Avellaneda, David
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 05.04.2020; Elsevier BV
• Subjects: Carbon nanotubes; Crystal structure; Density functional theory; DFT TB-mbj; Diffraction patterns; Dyes; Electrical properties; Electrical resistivity; Immersion coating; Indium tin oxides; Lithium; Luminous intensity; Multilayers; Nanoparticles; Optical properties; P-n junctions; Photodegradation; Photovoltaic cells; Physical properties; Size effects; Sol-gel processes; Solar cells; Spray pyrolysis; Thickness; Thin films; TiO2; Titanium; Titanium dioxide; Uv–Vis; Spray pyrolysis; DFT TB-mbj; Optical properties; Uv–Vis; TiO2
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2019.153010

In this work, was investigated the structural, optical and electrical properties of the titanium dioxide nanoparticles deposited as thin film using spray pyrolysis technique for a dye synthetized solar cell (DSSC) which provides a technically and economically credible alternative concept to present day p–n junction photovoltaic devices. It was involved in this study, the crystal size that was estimated by Scherrer method with the X-ray diffraction (XRD) patterns and the scanning electron microscopy images (SEM), and the thickness of TiO2 multilayer effects on its physical properties. TiO2 was synthetized using sol-gel dip coating method and grown on a commercial indium tin oxide (ITO) with a thin layer of carbon nanotubes for better electrical conductivity. The Lithium electrolyte was converted into gel for better efficiency and less degradation of the thin layer of the dye synthetized solar cell. Ultraviolet–visible spectroscopy (UV–Vis) was used to get the degradation degree, the light intensity and the optical transmittance and absorbance. For different number of layers of TiO2 thin films, it was investigated the thickness dependence of structural, morphological and optical properties of semiconductor. Ab-initio calculations were used with Linear Augmented Plan Waves method (LAPW) and Tran-Blaha Modified Becke-Johnson Density Functional (TB-mbj) to predict corroborate the electrical, structural and optical properties of the samples. •TiO2 was synthetized using sol-gel method and then deposit as thin films using spray pyrolysis.•With PEG solvent at 700C, the phase of TiO2 changed to rutile.•Tb-mbj approximation gives very comparative results with the experimental ones.•The material has a large band gap, which promote the absorption coefficient.