Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model

Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model

The understanding of the excited-state properties of electron donors, acceptors and their interfaces in organic optoelectronic devices is a fundamental issue for their performance optimization. In order to obtain a balanced description of the different excitation types for electron-donor-acceptor sy...

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Bibliographic Details
Main Authors: Peng Xu, Cai-Rong Zhang, Wei Wang, Ji-Jun Gong, Zi-Jiang Liu, Hong-Shan Chen
Format: Article
Language:English
Published: MDPI AG 2018-04-01
Series:International Journal of Molecular Sciences
Subjects:
excited states
ab initio
density functional theory
donor-acceptor complexes
charge transfer
Online Access:http://www.mdpi.com/1422-0067/19/4/1134

Internet

http://www.mdpi.com/1422-0067/19/4/1134

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