Band structure properties of one-dimensional donor-acceptor model polymers

Böhm , M. C.; Vogler, Helmut

doi:10.1016/0038-1098(83)90610-5 Get

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Band structure properties of one-dimensional donor-acceptor model polymers

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Vogler, Helmut
Department of Organic Chemistry, Max Planck Institute for Medical Research, Max Planck Society;

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https://www.sciencedirect.com/science/article/pii/0038109883906105/pdf?md5=514d29de68d7cb7b93cff5382eadad04&pid=1-s2.0-0038109883906105-main.pdf
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Böhm, M. C., & Vogler, H. (1983). Band structure properties of one-dimensional donor-acceptor model polymers. Solid State Communications, 46(2), 201-204. doi:10.1016/0038-1098(83)90610-5 Get.

Cite as: https://hdl.handle.net/21.11116/0000-0003-46B6-1

Abstract

The band structures of one-dimensional donor-acceptor (DA) stacks have been studied by means of the crystal orbital formalism based on a semi-empirical INDO approximation. The model polymers are composed of quinhydrone moieties (1 and 2) with different mutual orientations of D and A. The DA capability was modified by varying the DA distance within the unit cell as well as the effective electronegativity of the active groups of D and A. An insulator-to-metal transition is predicted for 1 at short DA distance and larger differences in the electronegativities of D and A. An avoided crossing between the highest filled and the lowest unfilled ϵ(k) curves is encountered in 2 leading to a finite band gap for all studied DA interaction conditions.