Abstract
AbstractThe hole reorganization energy and excited states characteristics of N,N′‐bis(naphthalen‐1‐y)‐N,N′‐bis(phenyl)benzidine (NPB), phenyl arylamine, diphenyl arylamine (DP), and terphenyl arylamine (TP) are investigated using time‐dependent density functional theory. It is shown that the hole transport characteristics of the materials TP and DP are better than the commercially available materials NPB. The quantum chemical calculation method accesses a powerful tool by which the potential hole transport materials can be easy to screen out.
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