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Polarization energies, transport gap and charge transfer states of organic molecular crystals
Author(s) -
Soos Zoltán G.,
Tsiper Eugene V.
Publication year - 2004
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.200450801
Subject(s) - anthracene , ion , polarization (electrochemistry) , redistribution (election) , molecule , materials science , dielectric , thin film , band gap , lattice (music) , molecular physics , chemical physics , atomic physics , chemistry , photochemistry , optoelectronics , nanotechnology , physics , organic chemistry , politics , political science , acoustics , law
A self‐consistent calculation of electronic polarization in organic molecular crystals and thin films is presented in terms of charge redistribution in nonoverlapping molecules in a lattice. The polarization energies P + and P − of a molecular cation and anion are found for anthracene and perelynetetracarboxylic dianhydride (PTCDA), together with binding energies of ion pairs and transport gaps of PTCDA films on metallic substrates. The 500 meV variation of P + +P − with film thickness agrees with experiment, as do calculated dielectric tensors. Comparisons are made to submolecular calculations in crystals.