Graphs that predict exciton delocalization

TL;DR

This paper introduces a novel approach to exciton delocalization using expander graph structures, merging graph theory with molecular exciton concepts to potentially achieve more robust and delocalized excitonic states.

Contribution

It proposes using expander graphs to design molecular networks that can sustain exciton delocalization and coherence, bridging discrete mathematics with molecular excitonics.

Findings

Expander graphs can create spectral gaps that promote exciton delocalization.

Certain graph structures exhibit robustness to disorder, maintaining coherence.

The approach opens new avenues for designing resilient excitonic materials.

Abstract

The field of molecular excitons and related supramolecular systems has largely focused on aggregates where nearest-neighbour couplings dominate. We propose that radically different states can be produced by moving beyond that paradigm. In practice, how to accomplish this task remains an open challenge because it requires development of ways to couple networks molecules more densely. In the present work we motivate why it would be worthwhile. We describe a merger of work developed in the field of discrete mathematics with concepts and needs for the field of molecular excitons. We discuss the reasons for exciton localization and posit how systems where the spectrum contains a gap can be robust to disorder, and thus maintain coherence, or delocalization. We propose that certain kinds of structures (expander graphs) specifying how molecules are coupled to each other, show such a gap and thus resilience to decoherence. We review relevant background known from graph theory. This perspective suggests a fascinating scope of new properties possible by demonstrating expander graph inspired excitonics.