Abstract
This paper shows the use of B ← N triel bonding interactions in dye-sensitized solar cells (DSSCs) through molecular modeling involving different donor groups based on acceptors like Borinic acids, Boronic acid, and Boric acid. Our computed data shows that Pyrrolizine donor-based dye sensitizers show better efficiency than the other donors used in this work due to their lower distortion between the acceptor and the rest part of the dye, which indicates easier transfer of electrons. We also observed that Borinic acid spacer-based dyes showed better injection (ΔGinject) and regeneration efficiency (ΔGregen) as well as better short-circuit current density (JSC) and open circuit voltage (VOC) which are important for the higher efficiency which is due to the increase of the B ← N bond distances as we increase the number of hydroxy groups from (OH)1 to (OH)3 resulting in lower charge transfer.
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