<p>The mechanistic study of molecular doping of organic semiconductors (OSC) requires</p><p>an improved understanding of the role and formation of integer charge transfer complexes</p><p>(ICTC) on a microscopic level. In the present work we go one crucial step beyond</p><p>the simplest scenario of an isolated bi-molecular ICTC and study ICTCs formed of</p><p>up to two (poly[2,6-(4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b,3,4-b”]dithiophene)-alt-4,7-(2,1,3-</p><p>benzothiadiazole)](PCPDT-BT) oligomers and up to two CN6-CP molecules. We find that depending</p><p>on geometric arrangement, complexes containing two conjugated oligomers and two</p><p>dopant molecules can show p-type doping with double integer charge transfer, resulting in either</p><p>two singly doped oligomers or one doubly doped oligomer. Interestingly, compared to an individual</p><p>oligomer-dopant complex, the resulting in-gap states on the doped oligomers are significantly</p><p>lowered in energy. Indicating that, already in the relatively small systems studied here, Coulomb</p><p>binding of the doping-induced positive charge to the counter-ion is reduced which is an elemental</p><p>step towards generating mobile charge carriers through molecular doping.</p>
Energy disorder and energy level alignment between host and dopant in organic semiconductors
