Ab initio theory of charge-carrier conduction in ultrapure organic crystals

K. Hannewald, P.A. Bobbert

Research output: Contribution to journalArticleAcademicpeer-review

177 Citations (Scopus)
201 Downloads (Pure)


We present an ab initio description of charge-carrier mobilities in organic molecular crystals of high purity. Our approach is based on Holstein's original concept of small-polaron bands but generalized with respect to the inclusion of nonlocal electron-phonon coupling. By means of an explicit expression for the mobilities as a function of temperature in combination with ab initio calculations of the material parameters, we demonstrate the predictive power of our theory by applying it to naphthalene. The results show a good qualitative agreement with experiment and provide insight into the difference between electron and hole mobilities as well as their peculiar algebraic and anisotropic temperature dependencies
Original languageEnglish
Pages (from-to)1535-1537
JournalApplied Physics Letters
Issue number9
Publication statusPublished - 2004


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