Abstract

Novel series of D-A₂-π-A₁ metal-free organic dyes are taken into consideration to investigate the influence of different internal acceptors on their efficiency in dye sensitized solar cells (DSSCs), these dyes are designed based on C218 reference dye. The crucial parameters affecting open circuit photovoltage (V_OC) and short circuit current density (J_SC), as well as light harvesting efficiency (LHE), driving force of regeneration (ΔG_reg), electronic injection driving force (ΔG_inj), vertical dipole moment (μ_norm), electron reorganization energy (λ_e), hole reorganization energy (λ_h), ionization potential (IP), electron affinity (EA), chemical hardness (h), electrophilicity (ω), electroaccepting power (ω⁺), and the conduction band shift (ΔE_CB) are theoretically investigated in detail using density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods. The results indicate that the insertion of internal acceptor between donor and π-bridge moieties leads to red-shifted for the UV–vis absorption spectra and improves the photovoltaic properties. Thus, this study is expected to provide a theoretical basis for proper design and structural modifications in the development of dyes in dye-sensitized solar cells (DSSCs).

Title

Ismail

Publisher

warad

Publisher Country

Palestine

Publication Type

Prtinted only

Volume

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Year

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Pages

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