Charge transport calculations by a wave-packet dynamical approach using maximally localized Wannier functions based on density functional theory:Application to high-mobility organic semiconductors
Charge transport calculations by a wave-packet dynamical approach using maximally localized Wannier functions based on density functional theory:Application to high-mobility organic semiconductors
复制标题
基于密度泛函理论，使用最大局域 Wannier 函数的波包动力学方法进行电荷传输计算：在高迁移率有机半导体中的应用
DOI：
10.1103/physrevb.95.035433
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
K. Hirose
中科院分区：
文献类型：
--
作者：
H. Ishii;N. Kobayashi;K. Hirose
基于包含货车德瓦耳斯相互作用的密度泛函理论，提出了一种利用最大局域化Wannier函数研究电荷输运的波包动力学方法。我们将其应用到并五苯和红荧烯单晶的输运性质，并显示从带状到热激活行为的温度依赖性作为外部静态无序的大小的函数。我们将所得结果与传统的带跳模型和实验结果进行了比较。
We present a wave-packet dynamical approach to charge transport using maximally localized Wannier functions based on density functional theory including van der Waals interactions. We apply it to the transport properties of pentacene and rubrene single crystals and show the temperature-dependent natures from bandlike to thermally activated behaviors as a function of the magnitude of external static disorder. We compare the results with those obtained by the conventional band and hopping models and experiments.