A DFT/TD-DFT study on the possible replacement of Ru(II) with Fe(II) in phthalocyanine-based dye-sensitized solar cells
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ORIGINAL RESEARCH
A DFT/TD-DFT study on the possible replacement of Ru(II) with Fe(II) in phthalocyanine-based dye-sensitized solar cells Kayode Sanusi 1
&
Ümit Ceylan 2 & Yusuf Yilmaz 3
&
Reama C. George 1
Received: 1 April 2020 / Accepted: 6 July 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Density functional theory and time-dependent density functional theory (DFT/TD-DFT) methods have been used to study the photo-voltaic and photophysicochemical properties of some metal-free and metal-containing phthalocyanine (Pc) derivatives (1– 12) for application in dye-sensitized solar cells (DSSCs). The TD-DFT and molecular ground-state data were used to estimate the relative position of the TiO2 conduction band edge to the lowest unoccupied molecular orbital (LUMO) position (δp). The diffusion coefficients (Dπ), and oscillator strengths ( f ) at maximum absorption wavelengths of the molecules in the visible or near-infrared (near-IR) region were also estimated. Fluorescence emission (ϕf) and charge collection (ηc) efficiencies obtained using the method reported recently by our group were used in estimating the dyes’ incident photon conversion efficiency (IPCE). The estimated parameters have been used to characterize the dyes and evaluate their suitability for application in photo-voltaic technology both in gas phase and in acetonitrile. The overall results showed that iron(II) could be a possible substitute for ruthenium ion, as the choice metal ion for phthalocyanine-based DSSCs. Keywords Charge collection efficiency . Electron transfer . Molecular orbital . Photo-voltaic property
Introduction Photoelectricity is almost a century-old concept that has found applications in renewable energy research [1–4]. The p-n junction crystalline silicon solar cells (SSCs) are some of the typical examples of the advanced technology materials that have been developed using this concept [5, 6]. The SSCs, however, due to high cost of production, have not enjoyed a widespread usage from most African communities despite their abundant sunshine. Continuous research effort directed
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11224-020-01591-z) contains supplementary material, which is available to authorized users. * Kayode Sanusi [email protected] 1
Department of Chemistry, Obafemi Awolowo University, Ile-Ife, Nigeria
2
Department of Medical Services and Techniques, Vocational High School Health Services, Giresun University, 28100 Giresun, Turkey
3
NT Vocational School, Gaziantep University, 27310 Gaziantep, Turkey
at providing a cheaper photo-voltaic device has therefore become a worthy venture. Dye-sensitized solar cells (DSSCs) are being considered a more economically viable alternative to SSCs not only in cost but also in terms of the overall power production efficiency. DSSCs are photoelectrochemical devices that function on the principle of charge separation at an interface of two materials―the nanocrystalline mesoporous semico
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