Stability and electronic properties of the pristine and functionalized Zn-BTC (Zn3(BTC)2) MOF systems are investigated. The calculated results based on density functional theory find the pristine Zn-BTC MOF to be stable. A metal-semiconductor transition is predicted as the secondary building unit (SBU) becomes coordinatively unsaturated when the terminal oxygen atoms are removed due to the post-synthesis gas evacuation process. An electron-donating amino-functionalization of the linking ligand resulted in the upshifting of band edges while an electron-withdrawing cyano-functionalization caused the valence and conduction band edges to shift in opposite directions yielding a relatively small band-gap. Electronic property manipulation through ligand functionalization presented herein seems promising in tailoring novel and efficient MOFs for various technological applications.

Tailoring the electronic properties of Zn-BTC MOF via ligand functionalization

2019 Spring National Meeting

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