Polymorphism, phonon dynamics and carrier-phonon coupling in pentacene

Details Polymorphism, phonon dynamics and carrier-phonon coupling in pentacene Polymorphism, phonon dynamics and carrier-phonon coupling in pentacene

2003-07-04

arxiv.org/abs/cond-mat/0307115v1

Mol. Cryst. Liq. Cryst. 416 (2004) 145-154

Physics

Condensed Matter

Materials Science

6 pages, 3 figures. Presented at ICFPAM-7

Scientific paper

10.1080/15421400490478542

The crystal structure and phonon dynamics of pentacene is computed with the Quasi Harmonic Lattice Dynamics (QHLD) method, based on atom-atom potential. We show that two crystalline phases of pentacene exist, rather similar in thermodynamic stability and in molecular density. The two phases can be easily distinguished by Raman spectroscopy in the 10-100 cm-1 spectral region. We have not found any temperature induced phase transition, whereas a sluggish phase change to the denser phase is induced by pressure. The bandwidths of the two phases are slightly different. The charge carrier coupling to low-frequency phonons is calculated.

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