Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSC
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ORIGINAL RESEARCH
Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study Geradius Deogratias 1,2 Alexander Pogrebnoi 1
&
Ohoud S. Al-Qurashi 3,4 & Nuha Wazzan 3 & Nicola Seriani 5 & Tatiana Pogrebnaya 1 &
Received: 5 June 2020 / Accepted: 14 July 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Design and synthesis of new potent sensitizers are of interest for realization of high-efficiency Dye Sensitized Solar Cells (DSSCs). Modification of the triphenylamine-based dyes by introducing suitable anchoring groups aimed at improvement of optoelectronic properties is attempted in our work. The molecular structure, molecular orbitals and energies, electronic absorption spectra, free energies of electron injection and dye regeneration, chemical reactivity parameters and adsorption to TiO2 semiconductor have been reported. Density functional theory (DFT) and time-dependent DFT (TD-DFT) were used to obtain the reported properties. The results reveal superior optical, electronic properties, chemical reactivity parameters and adsorption energies for the investigated dyes. The findings evince that the dyes featuring heterocyclic anchoring groups could be potential candidates for DSSCs’ applications; the new materials are worthy of being investigated experimentally. Keywords Anchoring groups . TD-DFT . Heterocyclic . TPA-based sensitizers
Introduction Dye Sensitized Solar Cells (DSSCs) are emerging alternatives to the traditional inorganic silicon solar cells [1, 2]. In recent decades, DSSCs have attracted widespread attention owing to their economic feasibility, relatively high efficiency and * Geradius Deogratias [email protected]; [email protected] * Nuha Wazzan [email protected] 1
Department of Materials and Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology, P.O.Box 447, Arusha, Tanzania
2
Chemistry Department, College of Natural and Applied Sciences, University of Dar es Salaam, P.O. Box 35061, Dar es Salaam, Tanzania
3
Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia
4
Chemistry Department, Faculty of Science, University of Jeddah, Jeddah, Saudi Arabia
5
The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, 34151 Trieste, Italy
environmental friendliness and good performance even under diffuse light as well as the straightforward synthesis routes of materials [3]. Both academia and industrial communities have registered a notable progressive increase in efficiency since the seminal work by O’Regan and Grätzel [4]. To date, the highest registered light-to-electric energy conversion efficiency of DSSCs is ~ 14% under standard AM 1.5 irradiation [5]. Further advances rely entirely on continued investigations on the DSSCs’ components such as substrate (conductive substrate or film-coated substrate), electrolytes, semiconductor nanostructure (photoano
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