Molecular Design and Optoelectronic Investigations of Phenothiazine D-A-π-A Dye-Sensitizers Using DFT/TD-DFT Method for Potential Solar Cell Application
نویسندگان
1 Department of Chemistry, Federal University, Lokoja, Kogi State, Nigeria
2 Department of Chemistry, Federal University, Lokoja, Kogi State, Nigeria. Computational Chemistry Laboratory, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria
3 Department of Chemistry, Federal University, Lokoja, Kogi State, Nigeria
4 Department of Chemistry, Federal University, Lokoja, Kogi State, Nigeria
5 Department of Science Laboratory Technology, Kogi State Polytechnic, Lokoja, Kogi State, Nigeria
doi
10.22036/pcr.2024.444731.2482چکیده
Renewable energy, like solar energy, has become a viable solution to the scarcity, environmental degradation and greenhouse effects associated with fossil fuels. Many techno-industries are now developing reliable and affordable sustainable energy technology to convert sunlight into electricity and reduce greenhouse gas emissions and nuclear by-products. In this research, eight metal-free organic phenothiazine and phenoxazine-based dyes of the D-A-π-A architecture were studied theoretically using DFT and TD-DFT techniques for usage as dye-sensitized solar cells (DSSCs). The effects of π-spacers on the structural, electrical, photovoltaic, and optical characteristics of the designed dyes were examined. The results showed that PO dyes have lower band gaps (ΔEg) than PZ dyes, which means 2-[3-(10H-phenoxazin-3-yl)furan-2-yl]-10H-phenoxazine pushed electrons towards the acceptor unit readily than 2-[3-(10H-phenothiazin-3-yl)furan-2-yl]-10H-phenothiazine. And that thieno[3,4-b]pyrazine contributed to the lowering of band gaps (ΔEg) than thieno[3,2-b]thiophene, thus, enhancing the photoelectronic properties of the dyes. The band gaps ΔEg of the dyes ranged from 1.48 to 1.88 eV; Open-circuit voltage (V_OC) values ranged from 0.60 to 0.98 eV and light-harvesting efficiency (LHE) values from 0.6583 to 0.9444. Molecular, optical, and most photovoltaic parameters supported PODB, POTB and PZDT dyes as most suitable candidate for DSSC application.
