Design and theoretical study of phenothiazine-based low bandgap dye derivatives as sensitizers in molecular photovoltaic
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Design and theoretical study of phenothiazine-based low bandgap dye derivatives as sensitizers in molecular photovoltaics Samson Olusegun Afolabi1 · Banjo Semire2 · Olubunmi Kolawole Akiode1 · Tahjudeen Adeniyi Afolabi1 · Gboyega Augustine Adebayo3 · Mopelola Abidemi Idowu1 Received: 8 July 2020 / Accepted: 10 October 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Modulation of metal free organic (MFO) molecules become imperative to researchers to obtain low-cost sensitizer for dye sensitized solar cells (DSSCs) purposes. A series of metal free phenothiazine-based (PTZ) organic dyes are designed and optimized as sensitizers for DSSCs application. Their electronic and optical properties were probed using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) approaches. Effects of additional donor unit, π-conjugation bridges, and benzothiadiazole (BTDA) were investigated. Introducing BTDA in the acceptor unit leads to the tailoring of the energy band gap and promotion of charge transfer within donor and anchor groups with increased effective parameters in DSSC efficiency. The addition of diphenylamine, triphenylamine, or hexyloxyphenyl to the PTZ unit increased electron delocalization and enhanced intramolecular charge transfer. Changing π-spacer from phenyl to thiophene has a great effect on the electronic properties and absorption spectra of the dyes. The relationship between light harvesting efficiency (LHE) and chemical hardness (ƞ) shows that structural design that consists of BTDA and thiophene as π-spacer tends most towards excellent performance as dye sensitizers in DSSCs. Keywords Phenothiazine · Density functional theory · Bandgap · Light harvesting efficiency · Absorption wavelength
* Mopelola Abidemi Idowu [email protected] 1
Department of Chemistry, Federal University of Agriculture, P.M.B. 2240, Abeokuta, Nigeria
2
Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria
3
Department of Physics, Federal University of Agriculture, P.M.B. 2240, Abeokuta, Nigeria
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1 Introduction In recent times, dye sensitized solar cells (DSSCs) have received great attention as potential solar power devices due to their ease of processing, low production cost and environmental friendliness compared to conventional photovoltaics (Hua 2014; Chung et al. 2012; Klein et al. 2005; Nozik and Memming 1996; O’regan and Gratzel 1991). A DSSC is a third-generation photovoltaic cell that converts visible light into electrical energy with high efficiency (Standridge et al. 2009). In DSSCs, the sensitization of wide-bandgap oxide semiconductors by dye molecules remains an attractive concept for the high electron mobility, high photochemical stability of the oxide semiconductor, and high optical absorption of the dyes (Reda et al. 2014; Yoshida et al. 2009). Therefore, dyes play fundamental roles in DSSCs, since it controls the photon harvesting
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