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• W2012316964 abstract "Ionization processes in thin films are central to organic electronics. The ionization potential $I(p)$ or electron affinity $A(p)$ of any molecule $p$ depends on the electronic polarization of the surrounding molecules and on electrostatic interactions $W(p)$ that are evaluated in films using the potential ${ensuremath{Phi}}^{(g)}($r$)$ due to gas-phase charge densities. $W(p)$ is combined with a self-consistent treatment of electronic polarization to obtain $I(p)$ and $A(p)$ using molecular quantum theory and the film's structure. $I(p)$ and $A(p)$ are not additive but contain cross terms in electronic polarization and electrostatics. The procedure accounts quantitatively for $I(p)$ of pentacene and perfluoropentacene films with standing molecules in bilayers or lying molecules in monolayers. Surface or subsurface dopants in pentacene films are modeled as ion pairs with Coulomb interactions between a fixed anion and an adjacent cation. Variations of ${ensuremath{Phi}}^{(g)}($r$)$ due to an ion pair modulate $I(p)$ and $A(p)$ locally and rationalize observed changes for tunneling into occupied and unoccupied pentacene states, respectively. As in molecular exciton theory, intermolecular overlap is neglected in the computation of $I(p)$ or $A(p)$. Electrostatic interactions are conveniently quantified by ${ensuremath{Phi}}^{(g)}(0)$ at the center of molecules." @default.
• W2012316964 created "2016-06-24" @default.
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• W2012316964 date "2011-10-04" @default.
• W2012316964 modified "2023-09-27" @default.
• W2012316964 title "Ionization in organic thin films: Electrostatic potential, electronic polarization, and dopants in pentacene films" @default.
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• W2012316964 doi "https://doi.org/10.1103/physrevb.84.165405" @default.
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