Structure-Driven Photoluminescence Enhancement in a Zn-Based Metal–Organic Framework

We investigate the much debated mechanism that leads to an enhancement of the photoluminescence upon small aromatic molecule adsorption in the Zn-based metal–organic framework (MOF) material Zn2(bdc)2(dpNDI) (PCP-Zn). We present evidence based on ab initio simulations, coupled with in situ IR spectroscopy and photoluminescence measurements, that (i) the PCP-Zn "turn on" photoluminescence enhancement effect upon guest molecule adsorption mainly...