TY - JOUR
T1 - An experimental and DFT study on novel dyes incorporated with natural dyes on titanium dioxide (TiO2) towards solar cell application
AU - Kashif, Muhammad
AU - Ngaini, Zainab
AU - Harry, Angelina Viviana
AU - Vekariya, Rohit L.
AU - Ahmad, Awais
AU - Zuo, Zhiqiang
AU - Sahari, Siti Kudnie
AU - Hussain, Shahid
AU - Khan, Zuhaib Ashfaq
AU - Alarifi, Abdullah
PY - 2020/8/19
Y1 - 2020/8/19
N2 - 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 distribution, 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 spectroscopies. 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.
AB - 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 distribution, 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 spectroscopies. 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.
U2 - 10.1007/s00339-020-03896-6
DO - 10.1007/s00339-020-03896-6
M3 - Article
SN - 0947-8396
VL - 126
JO - Applied Physics A: Materials Science and Processing
JF - Applied Physics A: Materials Science and Processing
M1 - 716 (2020)
ER -