Electronic and Optical Properties of Zinc based Hybrid Organic-Inorganic Compounds for Ultraviolet Applications

TL;DR

This study identifies and analyzes zinc-based hybrid organic-inorganic compounds with UV-absorbing properties, aiming for stable, non-toxic materials suitable for UV applications in optics and electronics.

Contribution

The paper introduces a new set of thirteen Zn-based HOI compounds identified through database screening and investigates their electronic and optical properties using density functional theory.

Findings

Optical absorbance in the far UV region (200-112 nm)

Band gaps between 4.9 and 5.7 eV for selected compounds

Potential applications in UV protection and photothermolysis

Abstract

Hybrid organic-inorganic (HOI) compounds are excellent candidates for a wide spectrum of applications in diverse fields such as optics, electronics, energy and biotechnology. Their broad range of versatility is achieved by combining the functionalities of organic and inorganic materials to generate unique properties. Current research has mostly focused on perovskite HOIs due to their wide range of uses in solar cells, photo detectors and memory devices. However, drawbacks such as instability and lead toxicity limit further implementation into other new areas. Thus, there is a need to develop stable and non-toxic HOI perovskite materials. Zinc is an attractive substitute for Pb in HOIs. Here, we apply a functionality based materials selection approach to screen for Zn-based HOI compounds from two crystallographic repositories; Inorganic Crystal Structure Database and American Mineralogist Crystal Structure Database. We successfully identify thirteen Zn-based HOI compounds. The electronic structure and optical properties of these compounds are investigated using density functional theory. The calculated optical absorbance fall within the far ultra-violet (FUV) region of 200-112 nm wavelength. We selected four of these compounds and calculated their band gaps; they were found to range between 4.9-5.7 eV. Considering that the UV absorbance is three times larger than average tissue absorbance and the refractive index (> 1.49) is greater than typical tissue materials, one could consider these Zn-based HOI compounds for selective photothermolysis treatment and UV protectant coating for electronic devices.