High Efficiency Polymer Solar Cells with Efficient Hole Transfer at Zero Highest Occupied Molecular Orbital Offset between Methylated Polymer Donor and Brominated Acceptor

Achieving efficient charge transfer at small frontier molecular orbital offsets between donor and acceptor is crucial for high performance polymer solar cells (PSCs). Here we synthesize a new wide band gap polymer donor, PTQ11, and a new low band gap acceptor, TPT10, and report a high power conversion efficiency (PCE) PSC (PCE = 16.32%) based on PTQ11–TPT10 with zero HOMO (the highest occupied molecular orbital) offset (ΔEHOMO(D–A)). TPT10 is a derivative of Y6 with monobromine instead of bifluorine substitution, and possesses upshifted lowest unoccupied molecular orbital energy level (ELUMO) of −3.99 eV and EHOMOof −5.52 eV than Y6. PTQ11 is a derivative of low cost polymer donor PTQ10 with methyl substituent on its quinoxaline unit and shows upshifted EHOMOof −5.52 eV, stronger molecular crystallization, and better hole transport capability in comparison with PTQ10. The PSC based on PTQ11–TPT10 shows highly efficient exciton dissociation and hole transfer, so that it demonstrates a high PCE of 16.32% with a higher Vocof 0.88 V, a large Jscof 24.79 mA cm–2, and a high FF of 74.8%, despite the zero ΔEHOMO(D–A)value between donor PTQ11 and acceptor TPT10. The PCE of 16.32% is one of the highest efficiencies in the PSCs. The results prove the feasibility of efficient hole transfer and high efficiency for the PSCs with zero ΔEHOMO(D–A), which is highly valuable for understanding the charge transfer process and achieving high PCE of PSCs.