First principles study of the electronic structure and optical properties of the metal-organic framework Zn-MFU-4l*

Metal-organic frameworks have attracted recent interest for their optoelectronic properties due to their highly tunable nature and the ability to leverage design principles from organic semiconductors and metal-halide perovskites to target photovoltaic and white light emission applications. Zn-MFU-4l is a metal-organic framework with highly tunable metal nodes, and porosity that enables the insertion of guest molecules that can further tune its optical properties, as demonstrated in a recent study [1]. We use density functional theory with hybrid functionals and ab initio many body perturbation theory calculations to study changes to the electronic structure and vibrational and optical properties of variants of Zn-MFU-4l. We explore the degree of tunability of the band gap of Zn-MFU-4l over a wide range of energies with modifications to the metal node, and discuss implications for future experiments.

[1] Ma et al. Intrinsic self-trapped broadband emission from zinc halide-based metal–organic frameworks, Chem. Commun., 2021,57, 1396-1399