Abstract
In this study, we have attempted to gain insights into the impact of alkoxy side-chains substituted on the end group of the non-fullerene acceptor. It has been shown by experimental studies that the length and position of these alkoxy side-chains substantially influence the power conversion efficiencies of solar cell devices. A detailed analysis has been made on how the length of the alkoxy side-chains impact the molecular packing and electronic and optical properties of conjugated polymers and non-fullerene acceptor blends using quantum chemical methods. The results obtained from this study provide information on why a particular alkoxy side-chain results in better device efficiencies.
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