Phys. Rev. B 71, 033201 (2005) - Exciton sizes of conducting polymers predicted by time-dependent density functional theory

Exciton sizes of conducting polymers predicted by time-dependent density functional theory

Sergei Tretiak, Kirill Igumenshchev, and Vladimir Chernyak

Phys. Rev. B 71, 033201 – Published 12 January 2005

Abstract

The electronic structure and size scaling of spectroscopic observables in conjugated polymers are investigated using time-dependent density functional theory. We show that local density approximations and gradient-corrected functionals do not have an effective attractive Coulomb interaction between photoexcited electron-hole pairs to form bound states and therefore do not reproduce finite exciton sizes. Long-range nonlocal and nonadiabatic density functional corrections (such as hybrid mixing with an exact Hartree-Fock exchange) are necessary to capture correct delocalization of photoexcitations in one-dimensional polymeric chains.

Received 24 September 2004

DOI:https://doi.org/10.1103/PhysRevB.71.033201

©2005 American Physical Society

Authors & Affiliations

Sergei Tretiak^*

Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

Kirill Igumenshchev

Department of Chemistry, University of Rochester, Rochester, New York 14627, USA

Vladimir Chernyak

Department of Chemistry, Wayne State University, Detroit, Michigan 48202, USA

^*Electronic address: serg@cnls.lanl.gov

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Issue

Vol. 71, Iss. 3 — 15 January 2005

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