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有機半導體材料(體材料、薄膜材料、無定型)的電子轉移

時間:2017-12-11來源:材料學院作者:余玲瀏覽:1272設置

報告題目:有機半導體材料(體材料、薄膜材料、無定型)的電子轉移

報告人:楊慧

時間:2017121114:30

地點:5A427(材料學院會議室)

報告人簡介:

楊慧,博士研究生,20079-20117月,就讀于中北大學材料專業;20129-20147月,就讀于比利時魯文大學計算化學專業;20149月至今,就讀于英國倫敦大學學院材料物理專業,主要從事有機半導體材料的電子轉移研究,已發表SCI收錄論文8篇。其間,201610月至今,在英國倫敦大學學院擔任教學助理,201707-08月,在Oxmedica Global擔任物理講師。

報告內容簡介:

We evaluate the validity of the commonly assumed polaron hopping model for some popular organic semiconductors, rubrene, pentacene and C60. This model is based on the assumption that the charge carrier is localized. We have calculated the relevant inter-molecular charge transfer parameters that determine whether a polaron forms or not: electronic coupling matrix element and reorganization energy for the above materials using quantum chemical calculations and molecular dynamics simulations. We find that neither for rubrene nor pentancene the hopping model is justified due to the relatively large electronic couplings between molecules in the respective herring-bone layers. For C60 the coupling matrix elements are smaller and a small but finite barrier for charge transport exists in any transport direction. The mobilities based on this model (as obtained from Kinetic Monte Carlo simulation) reproduce very well the room temperature experimental mobility and anisotropy in pentacene and rubrene, while it predicts a too shallow decay with temperature compared to experiment.

 

地址:中國·四川·成都市 亞博網頁登陸(610039)

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