Theoretical Study of Sensitizer Candidates for Dye-Sensitized Solar Cells: Peripheral Substituted Dizinc Pyrazinoporphyrazine–Phthalocyanine Complexes

Citations Over TimeTop 10% of 2012 papers

Abstract

We have carried out a theoretical study of the geometrical and electronic structures of a family of planar dimers constituted by zinc(II) pyrazinoporphyrazine and zinc(II) phthalocyanine with peripheral electron-donating and electron-withdrawing substituents R [where R = —OH (1), —C(CH3)3 (2), —CH3 (3), —C6H5 (4), —H (5), —CO2H (7), —NO2 (7), and —PO3H2 (8)]. The complexes are connected by varying the bridge (B) ligand, where, in 1–9, B is —CH═ and, in 10–12, B is —N═, —O—, and —S—, respectively. The —CO2H group was included in complexes identified as 9–12. This was done because of the known properties of this group in acting as an anchor to adsorb a dye onto a semiconductor oxide. The aim of this work was to provide a useful theoretical basis for the design and screening of new potential dye candidates to be used in these devices, based on the properties of the dyes suitable for their good performance in solar cells, such as frontier molecular orbital spatial distributions; charge-separated states in the electronic transitions in the visible region of the spectrum; and importantly, the energy diagram of the frontier MOs of these dyes and the conduction band (CB) of the semiconductor, where the LUMO energy levels that are above of the CB suggest which dyes are capable of electron injection into TiO2. In this sense, it is expected that complexes 1–5 and 9–12 should be very promising dyes to act as sensitizers. Finally, a linear correlation was found between the HOMO and LUMO energies of all of the systems and the Hammett constants, where these molecular orbitals become more stable when R is more electron-withdrawing.

Related Papers

• → In Silico Designing of Thieno[2,3-b]thiophene Core-Based Highly Conjugated, Fused-Ring, Near-Infrared Sensitive Non-fullerene Acceptors for Organic Solar Cells(2023)14 cited
• → Theoretical Study on Understanding the Effects of Core Structure and Energy Level Tuning on Efficiency of Nonfullerene Acceptors in Organic Solar Cells(2021)8 cited
• → New tunable thieno[3,4-b]pyrazine-based materials(2009)13 cited
• → Third component with a high LUMO energy level enables 17.69% efficiency in ternary organic solar cells(2022)2 cited
• → The Theoretical Influence of the Difference Between the LUMO Energy Levels of Donor and Acceptor in Organic Photovoltaic Triplejunction Solar Cells(2014)