Molecular Electrical Doping: One Descriptor for Any Degree of Charge Transfer
In the electrical doping of organic semiconductors, current efforts focus on promoting integer charge transfer over partial charge transfer, even as increasing numbers of integer-transfer cases are being reported in which the conventional doping model no longer applies. By combining a two-state model with optimally tuned range-separated hybrid density functional theory calculations performed with ADF on a diverse set of doped systems, the authors show that the full continuum of charge transfer—from 0 to 1—can be captured by a single new parameter. Their revised doping model provides a coherent explanation for two seemingly unrelated experimental observations made decades apart: a recent finding that integer charge transfer broadens the density of states, and a half-century-old puzzle concerning the role of level offsets in partial transfer.
Methods Used
Han, H., Joo, B. and Kim, E.-G. (2026) “Molecular Electrical Doping: One Descriptor for Any Degree of Charge Transfer,” Synth. Met. 316, 118018.
