Abstract
The development of non-fullerene small molecule as electron acceptors is critical for overcoming the shortcomings of fullerene and its derivatives (such as limited absorption of light, poor morphological stability and high cost). We investigated the electronic and optical properties of the two selected promising non-fullerene acceptors (NFAs), IDIC and IDTBR, and five conjugated donor polymers using quantum-chemical method (QM). Based on the optimized structures of the studied NFAs and the polymers, the ten donor/acceptor (D/A) interfaces were constructed and investigated using QM and Marcus semi-classical model. Firstly, for the two NFAs, IDTBR displays better electron transport capability, better optical absorption ability, and much greater electron mobility than IDIC. Secondly, the configurations of D/A yield the more bathochromic-shifted and broader sunlight absorption spectra than the single moiety. Surprisingly, although IDTBR has better optical properties than IDIC, the IDIC-based interfaces possess better electron injection abilities, optical absorption properties, smaller exciton binding energies and more effective electronic separation than the IDTBR-based interfaces. Finally, all the polymer/IDIC interfaces exhibit large charge separation rate (K(CS)) (up to 10(12)⁻10(14) s(-1)) and low charge recombination rate (K(CR)) (<10⁶ s(-1)), which are more likely to result in high power conversion efficiencies (PCEs). From above analysis, it was found that the polymer/IDIC interfaces should display better performance in the utility of bulk-heterojunction solar cells (BHJ OSC) than polymer/IDTBR interfaces.