Bound excitons and optical properties of bulk trans-polyacetylene

Murilo L. Tiago, Michael Rohlfing, and Steven G. Louie

Phys. Rev. B 70, 193204 – Published 16 November 2004

Abstract

Using the GW approximation and solving the Bethe-Salpeter equation, we performed a first-principles study of the electronic configuration and linear optical response of crystalline polyacetylene $(- C_{2} H_{2} -)$ , one of the simplest conjugated polymers. The optical spectrum is dominated by a low-energy bound exciton, denoted $1 {}^{1}B_{u}$ . A “dark” interchain bound exciton is found to be almost degenerate with state $1 {}^{1}B_{u}$ . Interchain interactions are found to be responsible for a reduction of both the electronic energy gap and the binding energy of bound excitons, compared to previous single-chain calculation. The optical absorption spectrum is compared to measurements performed on thin films of oriented polyacetylene.

Received 4 March 2004

DOI:https://doi.org/10.1103/PhysRevB.70.193204

Authors & Affiliations

Murilo L. Tiago^1,*, Michael Rohlfing², and Steven G. Louie¹

¹Department of Physics, University of California at Berkeley, Berkeley, California 94720, USA and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
²School of Engineering and Science, International University Bremen, P.O. Box 750561, 28725 Bremen, Germany

^*Present address: Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455.

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Issue

Vol. 70, Iss. 19 — 15 November 2004

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