Computational Evaluation of DPP Donor–Acceptor Systems

The Problem

Computational evaluation of DPP-based donor–acceptor systems using DFT and TD-DFT to assess optical and electronic performance across candidate materials for organic solar cell applications.

How We Solved It

Frontier energy levels, optical gaps, reorganization energies, and simulated UV-Vis spectra were calculated and compared, including feasibility analysis for electron transfer versus PCBM.

Key Results

• Optical gap range: 2.45–2.87 eV.
• Reorganization energies around 0.13–0.30 eV.
• LUMO levels above PCBM threshold, supporting electron transfer viability.
• Compounds B, D, and E identified as the strongest candidates.