Computational analysis to study the effect of infusion of Tetracyanoquinodimethane in zinc based metal-organic framework

The present study reports the computational analysis of band structures and density of state (DOS) profiles of a Tetracyanoquinodimethane (TCNQ) infused IRMOF-1 (Iso Reticular Metal-Organic Framework-1). IRMOF-1 is a zinc-based MOF and has been reported useful in literature for a variety of applications, including gas storage and sensing owing to its highly porous structure. We have adopted a SIESTA based computational investigation approach to investigate the tuning of the band structure and DOS of IRMOF-1 via the infusion of a redox active species, i.e., TCNQ. The results have highlighted that the doping of TCNQ in IRMOF-1 is useful for the realization of a novel material with an estimated band gap of 4.35 eV. The necessary computational steps involved various optimization steps, such as the optimization of mesh-cutoff, lattice constant, lattice volume, and conjugate gradient. These computation studies have thus established that an approach of doping IRMOF-1 with TCNQ can result in the development of a suitably functional porous material that can be further exploited as an ultrawide‐bandgap semiconductor material or for the electrochemical sensing of different analytes, such as gases. (paper)