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Proceedings Paper

Theory of the band structure of pentacene organic crystals
Author(s): Clive Harris; Simon D. Elliott; Eoin P. O'Reilly
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Paper Abstract

We report a systematic investigation of the band structure of pentacene crystals, using both density functional theory (DFT) and a simpler tight-binding (TB) approach. We use the DFT method to determine the equilibrium crystal structure and the band structure along the crystallographic axes. We then introduce an analytic π bonding TB model which fully accounts for the calculated DFT band dispersion. The calculated band widths, effective masses, and their anisotropy are in very good agreement with previous experimental estimates. The band anisotropy in the ab plane and the close similarity between the conduction and valence band dispersion are fully accounted for within the TB model.

Paper Details

Date Published: 27 August 2003
PDF: 9 pages
Proc. SPIE 4876, Opto-Ireland 2002: Optics and Photonics Technologies and Applications, (27 August 2003); doi: 10.1117/12.464362
Show Author Affiliations
Clive Harris, National Microelectronics Research Ctr. (Ireland)
Simon D. Elliott, National Microelectronics Research Ctr. (Ireland)
Eoin P. O'Reilly, National Microelectronics Research Ctr. (Ireland)


Published in SPIE Proceedings Vol. 4876:
Opto-Ireland 2002: Optics and Photonics Technologies and Applications
Vincent Toal; Norman Douglas McMillan; Gerard M. O'Connor; Eon O'Mongain; Austin F. Duke; John F. Donegan; James A. McLaughlin; Brian D. MacCraith; Werner J. Blau, Editor(s)

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