Tailoring van der Waals interactions in ultra-thin two dimensional metal-organic frameworks (MOFs) for photoconductive applications.

The diverse structural tunability of 2-dimensional π-stacked layered metal-organic frameworks (2D MOFs) enables the control of charge carrier mobility to achieve specific photoconductive characteristics. This study demonstrates the potential of various theoretical methodologies and frameworks in establishing a correlation between structure and functionality for such purposes. Through a focus on the archetypal Ni(HITP) 2D MOF, we examine the impact of quantum confinement and stacking fault defects on the absorption spectra using our recently-developed Frenkel-Holstein Hamiltonian.