Almost all the molecules show higher LHE values as compared to reference A3T-5 molecule in an increasing trend as; W3 < A3T-5 (reference) = W5 < W6 < W1 < W2 < W7 < W4.
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Theoretical framework for achieving high <i>V</i> <sub>oc</sub> in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic photovoltaics.
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