Polarizable Atomistic Calculation of Site Energy Disorder in Amorphous Alq3 |
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| Authors: | Yuki Nagata Dr |
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| Institution: | 1. Department of Chemistry, University of California, Irvine, Irvine, CA 92697‐2025 (USA);2. Department of Scientific Computing, BASF SE, Ludwigshafen 67056 (Germany), Fax: (+1)? 949‐824‐4759 |
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| Abstract: | A polarizable molecular dynamics simulation and calculation scheme for site energy disorder is presented in amorphous tris(8‐hydroxyquinolinato)aluminum (Alq3) by means of the charge response kernel (CRK) method. The CRK fit to the electrostatic potential and the tight‐binding approximation are introduced, which enables modeling of the polarizable electrostatic interaction for a large molecule systematically from an ab initio calculation. The site energy disorder for electron and hole transfers is calculated in amorphous Alq3 and the effect of the polarization on the site energy disorder is discussed. |
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| Keywords: | ab initio calculations charge transfer molecular dynamics organic electronics site energy disorder |
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