Theoretical exploration of novel alkannin derived D-π-A conjugated organic dyes as efficient sensitizer in dye-sensitized solar cells

Author:

,Mary Josephine X.,Raj Muhamed R., ,Sathyanarayanamoorthi V.,

Abstract

The advancement of cost-effective, highly efficient sensitizers plays a crucial role in the progress of dye-sensitized solar cells (DSSCs). Employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT), a range of metal-free organic dyes with D - π - A configuration, featuring different donor and acceptor groups, have been investigated to enhance the effectiveness of sensitizer dyes. We developed metal-free organic dyes (Ak1-Ak6) with a D - π - A structure through structural modifications of alkannin reference dye. Calculations were conducted to assess the electronic and optical properties, along with key parameters such as short-circuit current density (Jsc) and open-circuit voltage (Voc), including light-harvesting efficiency (LHE), electronic injection-free energy (ΔG inject), and regeneration driving forces (ΔG reg) of the designed dyes. The outcomes of this study offer valuable insights for the design of highefficiency DSSCs.

Publisher

Virtual Company of Physics

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