A theoretical investigation of decorated novel triazoles as DSSCs in PV devices.

Louis-Charl Cloete Coetzee,Adedapo Sunday Adeyinka,Nomampondo Magwa

doi:10.1007/s00894-021-04975-y

Louis-Charl Cloete Coetzee, Adedapo Sunday Adeyinka + Show 1 more

Open Access

https://doi.org/10.1007/s00894-021-04975-y

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Abstract

Some novel metal-free 1,2,4-triazole compounds A1-A8, based on the 3,5-bis(2-hydroxyphenyl)-1,2,4-triazole derivatives were examined for photovoltaic properties using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations to test their suitability as metal-free organic dyes for use in dye-sensitized solar cells (DSSCs). Through deductive logic, the fluorescence emission (Φf) and charge collection (ηc) efficiencies of these compounds as dyes were obtained and used to determine each dye's incident conversion efficiency (IPCE). From the analyses, A2 displayed the highest IPCE value, followed by A6 and A1. This technique is restricted to evaluating compounds for potential metal-free organic dyes only.

Highlights

The rise in energy demands and the fear of global warming have led to a shift away from fossil fuels in recent years [1]
A dye sensitized solar cells (DSSCs) usually consist of a material that is chemisorbed onto a mesoporous material, which is usually titanium dioxide (TiO2)
An organic dye is usually divided into donor-linker-acceptor (D-π-A) fragments where intramolecular charge transfer (ICT) occurs from D to A via the π-spacer [8,9,10,11] (Figure 1)

Summary

Introduction

The rise in energy demands and the fear of global warming have led to a shift away from fossil fuels in recent years [1]. Photovoltaic (PV) systems that produce energy from solar radiation has become a popular renewable energy source in recent times This technology relies entirely on the photoelectric effect. The low cost, facile fabrication, and high-power conversion efficiency of Dye Sensitized Solar Cells (DSSCs) makes them suitable candidates to replace silicon in PV systems. These cells can function in low light conditions [4]. They offer a high degree of electron delocalization that allows for substantial electronic communication between individual π-spacer units This allows them to mediate charge/energy over long distances [13]. The electrons can be regenerated back into the dye via an electrolyte

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