An experimental and DFT study on novel dyes incorporated with natural dyes on titanium dioxide (TiO2) towards solar cell application

• Main Authors: Muhammad, Kashif, Zainab, Ngaini, Angelina Viviana, Harry, Vekariya, Rohit L., Awais, Ahmad, Zhiqiang, Zuo, Siti Kudnie, Sahari, Shahid, Hussain, Zuhaib, Ashfaq Khan, Abdullah, Alarifi
• Format: Article
• Language: English
• Published: Springer-Verlag GmbH Germany 2020
• Subjects: Q Science (General); QK Botany
• Online Access: http://ir.unimas.my/id/eprint/31320/1/Zainab%20Ngaini.pdf; http://ir.unimas.my/id/eprint/31320/; https://link.springer.com/article/10.1007/s00339-020-03896-6

Titanium dioxide (TiO2) thin films were deposited on fluorine tin oxide (FTO) coated glass substrate using spin-coating techniques and as-deposited films were sensitized with various dyes. A series of azo derivatives (2, 5a-b) having different structures were successfully prepared through the process of the azo coupling reaction. KAZO 6 was successfully synthesized by esterification of kojic acid obtained from sago waste with azo 5a. These azo dye were examined using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to obtain the vertical excitation, electron distribu-tion, energy levels, band gap, and light-harvesting efficiency in the ground and excited state. The obtained values exhibited a good correlation with the experimental values. Efficiency enhancement was reported by the incorporation of KAZO 6 with curcumin extracted from turmeric. Spectroscopy and optical properties of synthesized dyes were characterized using CHNS elemental analysis, FTIR, 1H NMR, 13C NMR, and UV–Vis spectros copies. KAZO 6 displayed an efficiency of 1.59% compared to azo derivatives 0.13–1.12%. The efficiency of KAZO 6 enhanced from 1.59 to 1.74% with the incorporation of turmeric dye.