Anthracene-bridged sensitizers for environmentally compatible dye-sensitized solar cells: In silico modelling and...

Advancement in solar cells has gained the attention of researchers due to increasing demand and renewable energy sources. Modeling of electron absorbers and donors has been performed extensively for the development of efficient solar cells. In this regard, efforts are being made for designing effective units for the active layer of solar cells. In this study, CXC22 was utilized as a reference in which acetylenic anthracene acted as a π bridge and infrastructure was D-π-A. We theoretically designed four novel dye-sensitized solar cells JU1-JU4 by utilizing reference molecules to improve the photovoltaic and optoelectronic properties. All designed molecules differ from R by donor moiety modifications. Different approaches were done to R and all molecules to explore different analyses like binding energies, excitation energies, dipole moment, TDM (transition density matrix), PDOS (partial density of states), absorption maxima, and charge transfer analysis. For the evaluation of results, we used the DFT technique and the findings demonstrated that the JU3 molecule showed a better redshift absorption value (761 nm) as compared to all other molecules due to the presence of anthracene in the donor moiety which lengthens the conjugation. JU3 was proven to be the best candidate among all due to improved excitation energy (1.69), low energy band gap (1.93), higher λ_max value, and improved electron and hole energy values leading toward higher power conversion efficiency. All the other theoretically formed molecules exhibited comparable outcomes as compared to a reference. As a result, this work revealed the potential of organic dyes with anthracene bridges for indoor optoelectronic applications. These unique systems are effective contributors to the development of high-performance solar cells. Thus, we provided efficient systems to the experimentalists for the future development of solar cells.