Ab initio theory of charge-carrier conduction in ultrapure organic crystals
- 30 August 2004
- journal article
- conference paper
- Published by AIP Publishing in Applied Physics Letters
- Vol. 85 (9) , 1535-1537
- https://doi.org/10.1063/1.1776335
Abstract
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.Keywords
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