Controlling doping efficiency in organic semiconductors by tuning short-range overscreening

Short-range effects in integer charge-transfer complexes

To understand the factors influencing the ICTC binding energy in disordered OS, V_C, we first conduct a detailed analysis of a prototypical material combination NPB:F₆TCNNQ (5 mol%). The molecular structures are depicted in Fig. 1a, b, full names of the molecules are provided in Supplementary Table 1. Specifically, we computed V_C using the quantum embedding method “QuantumPatch”^29,30,31,33 for 30 host-dopant pairs with different center-of-geometry distances. To this end, we compute the energy of each embedded host–dopant pair…