Electronic Properties of Mixed-Stack Organic Charge-Transfer Crystals

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• 作者：Lingyun Zhu ; Yuanping Yi ; Alexandr Fonari ; Nathan S. Corbin ; Veaceslav Coropceanu ; Jean-Luc Br茅das
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：July 3, 2014
• 年：2014
• 卷：118
• 期：26
• 页码：14150-14156
• 全文大小：418K
• ISSN：1932-7455

文摘

The electronic structures of a series of donor鈥揳cceptor mixed-stack crystals have been investigated by means of density functional theory calculations. The results highlight that a number of the donor鈥揳cceptor crystals under consideration are characterized by wide valence and conduction bands, large hole and electron electronic couplings, and as a result very low hole and electron effective masses. The fact that the effective masses and electronic couplings for holes and electrons are nearly equal along the stacking directions implies that the hole and electron mobilities in these systems are also similar. In addition, in several of these crystals, charge transport has a two-dimensional character. The impact on the charge transport properties of the electronic couplings between donor and acceptor frontier orbitals and of the related energy gaps is also discussed.