Predicting exciton binding energies from ground-state properties

Abstract

We systematically investigate the correlations between exciton binding energies and various easily calculated ground-state properties (“predictors”) that have been proposed to correlate with them. We do so for 51 bulk compounds, ranging from simple binary semiconductors to more exotic materials such as noble gas solids, perovskites, and layered systems and show that using only a few easily calculable parameters, a broadly applicable clustering of materials according to their exciton binding energies is possible. While no single one of the proposed parameters satisfactorily predicts the exciton binding energy, a combination of several parameters that enter the Wannier-Mott model or characterize the nature of the valence band and the ionicity of the compound allows a reliable automated clustering of exciton binding energies. The results allow an efficient estimation of the importance of excitonic effects without the need for expensive many-body perturbation theory calculations or other advanced numerically demanding approaches. Published by the American Physical Society 2024