Because of the increasing scarcity of fossil fuels and the growing need for energy, it has become necessary to research new renewable energy resources. In this study, five new high-performance materials (TP-FAF-TP - TP-FAF-TP) of the D-π-A-π-D configuration based on triphenylamine (TPA) were theoretically investigated by applying DFT and TD-DFT methods for future application as heterojunction organic solar cells (BHJ). The influence of the modification of the acceptor (A) of the parent molecule TP-FTzF-TP on the structural, electronic, photovoltaic and optical properties of the TP-FA1F-TP - TP-FA5F-TP organic molecules was investigated in detail.
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