Issue 46, 2016

Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport

Abstract

Establishing how the conformation of organic photovoltaic (OPV) polymers affects their electronic and transport properties is critical in order to determine design rules for new OPV materials and in particular to understand the performance enhancements recently reported for ternary blends. We report coupled classical and ab initio molecular dynamics simulations showing that polymer linkage twisting significantly reduces optical absorption efficiency, as well as hole transport rates in donor polymers. We predict that blends with components favoring planar geometries contribute to the enhancement of the overall efficiency of ternary OPVs. Furthermore, our electronic structure calculations for the PTB7–PID2–PC71BM system show that hole transfer rates are enhanced in ternary blends with respect to their binary counterpart. Finally, our results point at thermal disorder in the blend as a key reason responsible for device voltage losses and at the need to carry out electronic structure calculations at finite temperature to reliably compare with experiments.

Graphical abstract: Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport

Supplementary files

Article information

Article type
Paper
Submitted
18 iyl 2016
Accepted
09 sen 2016
First published
09 sen 2016
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2016,18, 31388-31399

Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport

M. B. Goldey, D. Reid, J. de Pablo and G. Galli, Phys. Chem. Chem. Phys., 2016, 18, 31388 DOI: 10.1039/C6CP04999K

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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