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Hybrid organic-inorganic (HOI) compounds are excellent candidates for a widespectrum of applications in diverse fields such as optics, electronics, energyand biotechnology. Their broad range of versatility is achieved by combiningthe functionalities of organic and inorganic materials to generate uniqueproperties. Current research has mostly focused on perovskite HOIs due to theirwide range of uses in solar cells, photo detectors and memory devices. However,drawbacks such as instability and lead toxicity limit further implementationinto other new areas. Thus, there is a need to develop stable and non-toxic HOIperovskite materials. Zinc is an attractive substitute for Pb in HOIs. Here, weapply a functionality based materials selection approach to screen for Zn-basedHOI compounds from two crystallographic repositories; Inorganic CrystalStructure Database and American Mineralogist Crystal Structure Database. Wesuccessfully identify thirteen Zn-based HOI compounds. The electronic structureand optical properties of these compounds are investigated using densityfunctional theory. The calculated optical absorbance fall within the farultra-violet (FUV) region of 200-112 nm wavelength. We selected four of thesecompounds and calculated their band gaps; they were found to range between4.9-5.7 eV. Considering that the UV absorbance is three times larger thanaverage tissue absorbance and the refractive index (> 1.49) is greater thantypical tissue materials, one could consider these Zn-based HOI compounds forselective photothermolysis treatment and UV protectant coating for electronicdevices.

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