ArticleRSC advances2026
Boosting hole-blocking and electron-transport properties in indacenodithiophene-based molecules.
Article in RSC advances, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Organic solar cells (OSCs) using non-fullerene small-molecule acceptors have shown great promise for next-generation photovoltaic applications. The indacenodithiophene-core reference compound IDIC-C8 (AR) was used in this work to design two series of seven new A-D-A type molecules: a cyano-based series and a nitro-based series. This was done by substituting a benzothiadiazole (BT) moiety for one terminal IC acceptor and methodically changing the other end-capped acceptor with various electron-withdrawing groups. The D3-B3LYP/6-311G(d,p) level of theory was selected due to its validation against experimental absorption data, and hence used for geometric optimizations. For comparison, M06-2X functionals were also used for optical property calculations in three phases: gas phase, toluene, and acetonitrile. All studied compounds exhibit deeper HOMO levels (-5.58 to -5.93 eV) than P3HT (-5.10 eV), indicating effective hole-blocking barriers of 0.48 to 0.83 eV. For effective electron transfer from the donor, the LUMO levels (-3.35 to -4.02 eV) exhibit advantageous offsets (0.25-0.92 eV). Notably, molecule A7-NO
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