Symmetry dependent optical properties of zeolites: A quantum mechanical study

Abstract

The outstanding structural and chemical characteristics of zeolites (porous crystal forms of aluminosilicate oxides) are well known, but little is known about their optical properties. In this work, we examine the impact of symmetry on the optical characteristics of zeolites utilizing quantum simulations via time‐dependent density functional theory. We demonstrate that zeolites with high symmetry (cubic ACO zeolite) absorb light in the visible spectrum, whereas zeolites with low symmetry (trigonal AFY zeolite) absorb light in the UV–vis region of the electromagnetic spectrum. Additionally, we reveal the nature of optical excitations by our analysis of the electron–hole distribution using transition density matrices. The zeolites also displayed significant variations in their electronic circular dichroism spectra, suggesting symmetry‐driven modulations. This theoretical work offers crucial information about the optical properties of zeolites.