Strongly Bound Excitons in Metal–Organic Framework MOF-5: A Many-Body Perturbation Theory Study

During the past years, one of most iconic metal-organic frameworks (MOFs), MOF-5, has been characterized as a semiconductor by theory and experiments. Here we employ GW many-body perturbation in conjunction with Bethe-Salpeter equation to compute electronic structure optical properties this MOF. The calculations show that MOF-5 is wide-band-gap insulator fundamental gap ?8 eV. strong excitonic effects, arising from highly localized states low screening, result an 4.5 eV absorption spectrum excellent agreement origin incorrect conclusion reported studies implication are also discussed.