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First-principles studies of the structural and electronic properties of poly-para-phenylene vinylene

Zheng, Guang; Clark, SJ; Brand, S; Abram, RA

Authors

Guang Zheng

S Brand



Abstract

We present first-principles investigations of the structural and electronic properties of PPV in both the isolated chain and the crystalline state. The calculations are mainly based on the local density approximation within density functional theory. With this approach, we have determined the optimal structure and torsional conformation for an isolated one-dimensional polymer chain. The predicted structural and electronic properties of PPV are generally in good agreement with recent work. However, for the vinyl C = C double bond, there exists a relatively large difference (>0.03 Å) in bond length between experiment and theory, and we postulate that this arises from a bond alternation. In the crystalline state, we find that intrachain interactions are dominant, and that interchain effects play a secondary but significant role for some bands. Effective masses are calculated from the band structure, which are helpful for understanding the opto-electronic properties of the polymer, and in particular, allow us to calculate the exciton binding energy and radius.

Citation

Zheng, G., Clark, S., Brand, S., & Abram, R. (2004). First-principles studies of the structural and electronic properties of poly-para-phenylene vinylene. Journal of Physics: Condensed Matter, 16(47), 8609-8620. https://doi.org/10.1088/0953-8984/16/47/013

Journal Article Type Article
Publication Date Dec 1, 2004
Deposit Date Dec 16, 2010
Journal Journal of Physics: Condensed Matter
Print ISSN 0953-8984
Electronic ISSN 1361-648X
Publisher IOP Publishing
Peer Reviewed Peer Reviewed
Volume 16
Issue 47
Pages 8609-8620
DOI https://doi.org/10.1088/0953-8984/16/47/013