期刊论文详细信息
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 | |
Article | |
关键词: FIELD-EFFECT TRANSISTORS; SINGLE-CRYSTALS; MOLECULAR SEMICONDUCTORS; SURFACE; | |
DOI : 10.1103/PhysRevB.95.035433 | |
来源: SCIE |
【 摘 要 】
We present awave-packet dynamical approach to charge transport using maximally localizedWannier 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.
【 授权许可】
Free