  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.
