Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory

TL;DR

This study uses quantum electrodynamics coupled-cluster theory to analyze how optical cavities influence the ionization potentials and electron affinities of sodium halide compounds, revealing significant modulation of electron affinities.

Contribution

It introduces a QED-CC approach to quantify cavity-induced changes in ground-state properties of sodium halides, highlighting the differential sensitivity of EAs and IPs to cavity interactions.

Findings

Electron affinities can be reduced by up to 0.22 eV (~50%) due to cavity effects.

Ionization potentials are less affected by cavity coupling.

QED-CC effectively models vacuum-field-induced property changes.

Abstract

Quantum electrodynamics coupled-cluster (QED-CC) theory is used to model vacuum-field-induced changes to ground-state properties of a series of sodium halide compounds (NaX, X = F, Cl, Br, I) strongly coupled to an optical cavity. Ionization potentials (IPs) and electron affinities (EAs) are presented, and it is demonstrated that EAs are easily modulated by cavity interactions, while IPs for these compounds are far less sensitive to the presence of the cavity. EAs predicted by QED-CC can be reduced by as much 0.22 eV (or ~50%) when considering experimentally-accessible coupling parameters.