Effect of Polarization on the Mobility of C60: A Kinetic Monte Carlo Study

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• 作者：Riccardo Volpi ; Sathish Kottravel ; Morten Steen N?rby ; Sven Stafstr?m ; Mathieu Linares
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2016
• 出版时间：February 9, 2016
• 年：2016
• 卷：12
• 期：2
• 页码：812-824
• 全文大小：770K
• ISSN：1549-9626

文摘

We present a study of mobility field and temperature dependence for C₆₀ with Kinetic Monte Carlo simulations. We propose a new scheme to take into account polarization effects in organic materials through atomic induced dipoles on nearby molecules. This leads to an energy correction for the single site energies and to an external reorganization happening after each hopping. The inclusion of polarization allows us to obtain a good agreement with experiments for both mobility field and temperature dependence.