Optimization of P3CPenT-Based Hole Transport Layers to Boost Efficiency in Perovskite Solar Cells

Organic and perovskite solar cells have fascinated world because of their excellent charge carrier mobility, ease of fabrication and high power conversion efficiency. This study has focused on the molecular design of hole-transporting materials (HTMs) using P3CPenT as a reference molecule for perovskite solar cells. Newly designed small molecules are evaluated using DFT with different functionals (WB97XD, CAM-B3LYP, PBEPBE, MPW1PW91 and B3LYP) with basis set 6-311G (d,p) in GaussView 6.0 and Gaussian 09W. Key properties such as absorption spectra, HOMO-LUMO energy gaps and excitation energies are analyzed. Molecular optimization and energy gap graphs are generated using Origin 6.0. These results have highlighted the potential of these molecules as HTMs with promising implications for enhancing solar cell performance.