Correlation effects of πelectrons on the band structures of conjugated polymers using the self-consistent GW approximation with vertex corrections
Journal
Journal of Chemical Physics
Journal Volume
136
Journal Issue
2
Date Issued
2012
Author(s)
Abstract
Many-body perturbation theory is used to investigate the effect of -electron correlations on the quasi-particle band structures of conjugated polymers at the level of the Pariser-Parr-Pople model. The self-consistent GW approximation with vertex corrections to both the self-energy and the polarization in Hedins equations is employed in order to eliminate self-interaction errors and include the effects of electron-hole attraction in screening processes. The dynamic inverse dielectric function is constructed from the generalized plasmon-pole approximation with the static dressed polarization given by the coupled-perturbed Hartree-Fock equation. The bandgaps of trans-polyacetylene, trans-polyphenylenevinylene and poly(para)phenylene are calculated by both the Hartree-Fock and GW approximation, and a lowering of bandgaps due to electron correlations is found. We conclude that both dielectric screening and vertex corrections are important for calculating the quasi-particle bandgaps of conjugated polymers. © 2012 American Institute of Physics.
SDGs
Type
journal article