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

E. V. Tsiper; Z. G. Soos; W. Gao; A. Kahn

doi:10.1016/S0009-2614(02)00774-1

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

E. V. Tsiper, Z. G. Soos, W. Gao, A. Kahn

Research output: Contribution to journal › Article › peer-review

268 Scopus citations

Abstract

The electronic polarization energies, P = P₊ + P_-, of a perylenetetracarboxylic acid dianhydride (PTCDA) 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 Å films. Electronic polarization in systems with surfaces and interfaces are obtained self-consistently in terms of charge redistribution within molecules.

Original language	English (US)
Pages (from-to)	47-52
Number of pages	6
Journal	Chemical Physics Letters
Volume	360
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(02)00774-1
State	Published - Jul 3 2002

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(02)00774-1

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title = "Eletronic polarization at surfaces and thin films of organic molecular crystals: PTCDA",

abstract = "The electronic polarization energies, P = P+ + P-, of a perylenetetracarboxylic acid dianhydride (PTCDA) 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 {\AA} films. Electronic polarization in systems with surfaces and interfaces are obtained self-consistently in terms of charge redistribution within molecules.",

author = "Tsiper, {E. V.} and Soos, {Z. G.} and W. Gao and A. Kahn",

note = "Funding Information: Support of this work by the NSF (DMR-0097133) is gratefully acknowledged.",

year = "2002",

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doi = "10.1016/S0009-2614(02)00774-1",

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T1 - Eletronic polarization at surfaces and thin films of organic molecular crystals

T2 - PTCDA

AU - Tsiper, E. V.

AU - Soos, Z. G.

AU - Gao, W.

AU - Kahn, A.

N1 - Funding Information: Support of this work by the NSF (DMR-0097133) is gratefully acknowledged.

PY - 2002/7/3

Y1 - 2002/7/3

N2 - The electronic polarization energies, P = P+ + P-, of a perylenetetracarboxylic acid dianhydride (PTCDA) 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 Å films. Electronic polarization in systems with surfaces and interfaces are obtained self-consistently in terms of charge redistribution within molecules.

AB - The electronic polarization energies, P = P+ + P-, of a perylenetetracarboxylic acid dianhydride (PTCDA) 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 Å films. Electronic polarization in systems with surfaces and interfaces are obtained self-consistently in terms of charge redistribution within molecules.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

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

Abstract

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