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Charge Transport in Molecular Materials: An Assessment of Computational Methods
Open accessAbstract
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.
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Cited by
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
Crespo-Otero, R., & Barbatti, M. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00577 · Cited by 733
Control of π–π Stacking via Crystal Engineering in Organic Conjugated Small Molecule Crystals
Yao, Z.-F., Wang, J.-Y., & Pei, J. (2018) · Crystal Growth & Design · doi:10.1021/acs.cgd.7b01385 · Cited by 328
Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors
Sahu, H., Rao, W., Troisi, A., & Ma, H. (2018) · Advanced Energy Materials · doi:10.1002/aenm.201801032 · Cited by 258
Zhao, Z.-W., del Cueto, M., Geng, Y., & Troisi, A. (2020) · Chemistry of Materials · doi:10.1021/acs.chemmater.0c02325 · Cited by 102
Metadata
- Authors
- Oberhofer, H., Reuter, K., & Blumberger, J.
- Venue
- Chemical Reviews
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-06-23
- Volume
- 117
- Issue
- 15
- Pages
- 10319-10357
- ISSN
- 0009-2665 (ISSN-L)
- 1520-6890
- OpenAlex
- W2685750502
- Cited by
- 411
- References
- 6
- FWCI
- 2.41
- Type
- journal article
- Language
- en
- Open access
- green
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