Exploring Acceptor Modification in Helicene‐Phenylamine‐Based Small Molecules for Organic and Perovskite Solar Cells

Abstract

The current quantum mechanical study is focused on the fabrication of eight helicene‐phenylamine‐based molecules (MPAM1–MPAM8) to investigate their photovoltaic (PV) and optoelectronic properties for photovoltaic cells (PVCs). The outcomes revealed that fabricated chromophores showed deeper highest occupied molecular orbital levels, higher solubility, low exciton binding energy, greater hole mobility with low band gap energy than the model compound (MPAR). Moreover, the reorganization energy values interpret that newly fabricated compounds possess high charge mobility compared to the representative molecule (MPAR) which encourages their usage as HTM in PSCs. All the freshly designed molecules revealed greater estimated open circuit voltage values contrasted to the reference molecule (MPAR) which ensures their prominent working efficacy. The results signify the competence of this strategic approach, paving a new path for the fabrication of hole transport material (HTM) for perovskite solar cells (PSCs) and donor molecules for organic solar cells (OSCs).