Charge Transport in Molecular Materials: An Assessment of Computational Methods,Chemical Reviews

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Charge Transport in Molecular Materials: An Assessment of Computational Methods
Chemical Reviews ( IF 51.4 ) Pub Date : 2017-06-23 00:00:00 , DOI: 10.1021/acs.chemrev.7b00086
Harald Oberhofer ₁ , Karsten Reuter ₁ , Jochen Blumberger _{2,

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Affiliation

The booming field of molecular electronics has fostered a surge of computational research on electronic properties of organic molecular solids. In particular, with respect to a microscopic understanding of transport and loss mechanisms, theoretical studies assume an ever-increasing role. Owing to the tremendous diversity of organic molecular materials, a great number of computational methods have been put forward to suit every possible charge transport regime, material, and need for accuracy. With this review article we aim at providing a compendium of the available methods, their theoretical foundations, and their ranges of validity. We illustrate these through applications found in the literature. The focus is on methods available for organic molecular crystals, but mention is made wherever techniques are suitable for use in other related materials such as disordered or polymeric systems.

中文翻译：

分子材料中的电荷传输：计算方法的评估

分子电子学的蓬勃发展领域促进了对有机分子固体电子性质的计算研究的激增。特别是，对于微观上的运输和损失机制的理解，理论研究发挥着越来越大的作用。由于有机分子材料的巨大多样性，已经提出了许多计算方法来适应每种可能的电荷传输方式，材料以及对准确性的需求。通过这篇综述文章，我们旨在提供可用方法，其理论基础及其有效性范围的概述。我们通过文献中的应用说明了这些。重点是可用于有机分子晶体的方法，

更新日期：2017-06-23

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