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Electronic polarization at surfaces and thin films of organic molecular crystals: PTCDA

E. V. Tsiper·Z. G. Soos·W. Gao·A. Kahn
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Abstract

The electronic polarization energies, P = (P+) + (P-), of a PTCDA (perylenetetracarboxylic acid dianhydride) cation and anion in a crystalline thin film on a metallic substrate are computed and compared with measurements of the PTCDA transport gap on gold and silver. Both experiments and theory show that P is 500 meV larger in a PTCDA monolayer than in 50 A films. Electronic polarization in systems with surfaces and interfaces are obtained self-consistently in terms of charge redistribution within molecules.

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E. V. Tsiper, Z. G. Soos, W. Gao, A. Kahn. 2002-05-16. Electronic polarization at surfaces and thin films of organic molecular crystals: PTCDA. https://doi.org/10.1016/s0009-2614(02)00774-1

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