Electronic polarization in pentacene crystals and thin films
E.V. Tsiper (a) and Z.G. Soos (b)
(a) Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, NJ 08854 (b) Department of Chemistry, Princeton University, Princeton, NJ 08544
Electronic polarization is evaluated in pentacene crystals and in thin
films on a metallic substrate using a self-consistent method for
computing charge redistribution in non-overlapping molecules. The
optical dielectric constant and its principal axes are reported for a
neutral crystal. The polarization energies P+ and P- of a cation and
anion at infinite separation are found for both molecules in the
crystal's unit cell in the bulk, at the surface, and at the
organic-metal interface of a film of N molecular layers. We find that
a single pentacene layer with herring-bone packing provides a
screening environment approaching the bulk. The polarization
contribution to the transport gap P=(P+)+(P-), which is 2.01 eV in the
bulk, decreases and increases by only ~ 10% at surfaces and
interfaces, respectively. We also compute the polarization energy of
charge-transfer (CT) states with fixed separation between anion and
cation, and compare to electroabsorption data and to submolecular
calculations. Electronic polarization of ~ 1 eV per charge has a major
role for transport in organic molecular systems with limited overlap.
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Knupfer, M. and Berger, H.,
Dispersion of electron–hole excitations in pentacene along (1 0 0).
Chemical physics, 325(1), pp.92-98, 2006.
Niemann, D., Gunther, N., Kwong, C., Barycza, M. and Rahman, M.,
Modeling observed capacitance–voltage hysteresis in metal–SiO2-thin film organic semiconductor devices.
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Photocurrent spectroscopy of pentacene thin film transistors.
Doctoral dissertation, University of Maryland, College Park, 2006.
Vázquez Melis, H.,
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Painelli, A. and Terenziani, F.,
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Bandyopadhyay, A., Nittoh, K., Wakayama, Y., Yagi, S. and Miki, K.,
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The Journal of Physical Chemistry B, 110(42), pp.20852-20857., 2006.
Ruiz, R., Papadimitratos, A., Mayer, A.C. and Malliaras, G.G.,
Thickness dependence of mobility in pentacene thin‐film transistors.
Advanced Materials, 17(14), pp.1795-1798, 2005.
Amy, F., Chan, C. and Kahn, A.,
Polarization at the gold/pentacene interface.
Organic Electronics, 6(2), pp.85-91, 2005.
Cahen, D., Kahn, A. and Umbach, E.,
Energetics of molecular interfaces.
Materials Today, 8(7), pp.32-41, 2005.
Probing organic semiconductors with terahertz pulses.
Photophysics of Molecular Materials: From Single Molecules to Single Crystals, pp.367-428, 2005.
Ino, D., Watanabe, K., Takagi, N. and Matsumoto, Y.,
Electronic structure and femtosecond electron transfer dynamics at noble metal/tris-(8-hydroxyquinoline) aluminum interfaces.
Physical Review B, 71(11), p.115427, 2005.
Gunther, N., Niemann, D., Barycza, M., Kwong, C. and Rahman, M.,
Electronic polarization effects on capacitance-voltage characteristics of metal-SiO/sub 2/-thin film organic semiconductor devices.
In 63rd Device Research Conference Digest, 2005. DRC'05. (Vol. 1, pp. 111-112). IEEE, 2005.
Terenziani, F., Painelli, A., Girlando, A. and Metzger, R.M.,
From solution to Langmuir− Blodgett films: spectroscopic study of a Zwitterionic dye.
The Journal of Physical Chemistry B, 108(30), pp.10743-10750, 2004.
Soos, Z.G., Tsiper, E.V.,
Polarization energies, transport gap and charge transfer states of organic molecular crystals.
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Tulip, P.R.,
Dielectric and lattice dynamical properties of molecular crystals via density functional perturbation theory: implementation within a first principles code.
Doctoral dissertation, Durham University, 2004.
Bussac, M.N., Picon, J.D. and Zuppiroli, L.,
The impact of molecular polarization on the electronic properties of molecular semiconductors.
EPL (Europhysics Letters), 66(3), p.392, 2004.
Soos, Z.G., Tsiper, E.V. and Painelli, A.,
Polarization in organic molecular crystals and charge-transfer salts.
Journal of luminescence, 110(4), pp.332-341, 2004.
Tsiper, E.V. and Burke, K.,
Rules for minimal atomic multipole expansion of molecular fields.
The Journal of chemical physics, 120(3), pp.1153-1156, 2004.
Tulip, P.R.,
Dielectric and lattice dynamical properties of molecular crystals via density functional perturbation theory: implementation within a first principles code
Doctoral dissertation, Durham University., 2004.
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Along the way from molecules to devices: The role of supramolecular interactions.
Synthetic metals, 147(1-3), pp.111-115, 2004.
Eilmes, A. and Munn, R.W.,
A test of the method of images at the surface of molecular materials.
The Journal of chemical physics, 120(8), pp.3887-3892, 2004.
Terenziani, F., Painelli, A. and Soos, Z.G.,
Static polarizability of molecular materials: environmental and vibrational contributions.
Journal of Computational Methods in Sciences and Engineering, 4(4), pp.703-720, 2004.
Shchekin, O.B., Wenz, R., Rotzoll, R., Grigas, M., Barad, J., Dimmler, K. and Dodabalapur, A.,
Pentacene organic field-effect transistors for flexible electronics.
In Organic Field-Effect Transistors III (Vol. 5522, pp. 17-21). SPIE, 2004.
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Supramolecular interactions in clusters of polar and polarizable molecules.
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