【摘 要】
：
We applied multiscaled simulation methods to investigate the properties of functional organic materials.Combining first principle calculations and Marcus theory
【机 构】
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DalianInstituteofChemicalPhysics,ChineseAcademyofScience,Dalian,PRChina
【出 处】
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2012年理论与高性能计算化学国际会议(ICT-HPCC12)
论文部分内容阅读
We applied multiscaled simulation methods to investigate the properties of functional organic materials.Combining first principle calculations and Marcus theory,we developed a theoretical model to accurately predict the anisotropic hole mobilities of organic semiconductors.The parameters needed in this model are only organic crystal structures.To project the hole transport to conducting channel,the calculated hole mobities showed anisotropic.We applied this model to calculate the anisotropic hole mobilities of ruberene,pentacene,tetracene,5,11-dichlorotetracene and hexathiapentacene and obtained comparable results to experiments.[1] We also used this model to explain the metallic conductivity of interface between organic semiconductors.
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