Theory of polaron bandwidth narrowing in organic molecular crystals

K. Hannewald, V.M. Stojanovic, J.M.T. Schellekens, P.A. Bobbert, G. Kresse, J. Hafner

Research output: Contribution to journalArticleAcademicpeer-review

219 Citations (Scopus)
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Abstract

We present a theoretical description of polaron bandwidth narrowing in organic molecular crystals. Based on a solution of a Holstein-Peierls model for tightly bound electrons interacting with phonons, an explicit expression for the temperature dependence of the electronic bandwidths is found. This formula generalizes the result of Holstein polaron theory by treating local and nonlocal electron-phonon coupling on equal footing. The usefulness of the method is demonstrated by model studies for oligo-acene crystals from which microscopic insight into the relevance of the different coupling mechanisms is obtained
Original languageEnglish
Article number75211
Pages (from-to)75211-1/7
JournalPhysical Review B
Volume69
Issue number7
DOIs
Publication statusPublished - 2004

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