Abstract
Reorganization energy (λ1) in the ionization process of organic amines and that (λ2) of the electron attaching process of amine cation radicals are evaluated with AM1, ab initio MO, and DFT methods, where dimethylaniline, methyldiphenylamine, and triphenylamine are adopted as a model of a hole transport material. The total λ value (=λ1 + λ2) decreases in the order dimethylaniline > methyldiphenylamine > triphenylamine, which agrees well with an increasing order of experimentally reported hole transport mobility of diamines that are dimers of above-mentioned amines, N,N‘-tetraphenyl-[1,1‘-biphenyl]-4,4‘-diamine < N,N‘-dimethyl-N,N‘-diphenyl-[1,1‘-biphenyl]-diamine < N,N‘-tetramethyl-[1,1‘-biphenyl]-4,4‘-diamine. This relation is reasonably explained with Marcus theory, since the λ value is directly related to the activation energy of hole transfer from one amine cation radical to a neighboring neutral amine, according to Marcus theory. The geometry changes in the ionization process are inspected to find a ...
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