Interfacial electronic structure of Cl 6 SubPc non-fullerene acceptors in organic photovoltaics using soft X-ray spectroscopies.

In organic photovoltaics (OPVs), determining the energy-level alignment of a donor and an acceptor is particularly important since the interfacial energy gap between the highest occupied molecular orbital (HOMO) level of a donor and the lowest unoccupied molecular orbital (LUMO) level of an acceptor (E-HOMO(D)-E-LUMO(A)) gives the theoretical maximum value of the open-circuit voltage (V-OC). To increase the E-HOMO(D)-E-LUMO(A), non-fullerene acceptors, which have a lower electron affinity (EA) than C-60, are receiving increasing attention. In this study, we investigated the energy-level alignment at the interface of a boron chloride subphthalocyanine (SubPc) donor and a halogenated SubPc (Cl(6)SubPc) acceptor using soft X-ray spectroscopy techniques. The estimated E-HOMO(D)-(A)(LUMO) of Cl(6)SubPc/SubPc was 1.95 eV, which was significantly higher than that of 1.51 eV found at the interface of C-60/SubPc. This increased E-HOMO(D)-E-LUMO(A) was the origin of the enhanced V-OC in OPVs. Additionally, we studied the molecular orientation of Cl(6)SubPc using angle-dependent X-ray absorption spectroscopy. The highly disordered Cl(6)SubPc molecules result in low carrier mobility, which contributes to the lower short-circuit current density of the Cl(6)SubPc acceptor OPVs than the C-60 acceptor OPVs.