Boron-based non-fullerene small molecule acceptors via nitrogen substitution: a theoretical study

Abstract

The acceptors play vital roles in absorbing sunlight and consequently producing charge in organic solar cells (OSCs). Boron-based non-fullerene acceptors have received particular attention due to their tunable electronic structure...

Designing Benzodithiophene-Based Small Molecule Donors for Organic Solar Cells by Regulation of Halogenation Effects

“…Sometimes, the FE state and CT state are mixed together, showing an HCT state. 67,68 As shown in Figure 6, the BTR-Cl/Y6 and BTR-F/Y6 systems have the same proportion of total CT states, which are 40%. However, in BTR-γ-Cl/Y6 and BTR-γ-F/Y6 systems, the proportion of the total CT states are increased to 50 and 45% respectively.…”

“…Getting more CT states is crucial to the generation of photocurrent. Sometimes, the FE state and CT state are mixed together, showing an HCT state. , …”

Design and screening of B–N functionalized non-fullerene acceptors for organic solar cells via multiscale computation

“…They observed that polymer PCPDT functionalized with B-N system showed an improved V OC and PCE, lower HOMO/LUMO levels with a narrower optical bandgap as compared to bare PCPDT polymer. 27 Despite these merits of B-containing p-cores, the development of novel NFAs exhibiting wider absorption in the near-infrared region, 28 and n-type charge transport 25 is a key challenge for further improvement of PCEs in organic solar cells.…”

“…24 More recently, employing a theoretical approach, Yang et al investigated boron–nitrogen-based A–D–A-type non-fullerene small molecules and demonstrated that the designed acceptors exhibit a wide absorption spectrum with enhanced electron mobility than the bare molecule. 25 Dong et al synthesized the B–N embedded donor–acceptor (D–A) type conjugated polymer. They observed a downshift of the energy levels compared to the bare system.…”