Ab Initio Treatment of Disorder Effects in Amorphous Organic Materials: Toward Parameter Free Materials Simulation

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• 作者：Pascal Friederich ; Franz Symalla ; Velimir Meded ; Tobias Neumann ; Wolfgang Wenzel
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2014
• 出版时间：September 9, 2014
• 年：2014
• 卷：10
• 期：9
• 页码：3720-3725
• 全文大小：339K
• ISSN：1549-9626

文摘

Disordered organic materials have a wide range of interesting applications, such as organic light emitting diodes, organic photovoltaics, and thin film electronics. To model electronic transport through such materials it is essential to describe the energy distribution of the available electronic states of the carriers in the material. Here, we present a self-consistent, linear-scaling first-principles approach to model environmental effects on the electronic properties of disordered molecular systems. We apply our parameter free approach to calculate the energy disorder distribution of localized charge states in a full polaron model for two widely used benchmark-systems (tris(8-hydroxyquinolinato)aluminum (Alq₃) and N,N鈥?bis(1-naphthyl)-N,N鈥?diphenyl-1,1鈥?biphenyl-4,4鈥?diamine (伪-NPD)) and accurately reproduce the experimental charge carrier mobility over a range of 4 orders of magnitude. The method can be generalized to determine electronic and optical properties of more complex systems, e.g. guest鈥揾ost morphologies, organic鈥搊rganic interfaces, and thus offers the potential to significantly contribute to de novo materials design.