Hydrogen defects and band alignment in metal-organic frameworks

Band alignment, namely the prediction of band-edge positions of semiconductors and insulators in aqueous solutions, is an important problem in physics and chemistry. Such a prediction is especially challenging for complex materials. In this talk, I will present an approach to align band structure of metal-organic frameworks (MOFs) on an absolute energy scale which can be used for direct comparison with experiments. Hydrogen defects are used as probes into the chemical bonding of the covalently bonded hybrid materials. An effective defect energy level, defined as the average of the charge-state transition levels of the defects at the linker and at the secondary building unit, is identified as a charge neutrality level to align band structures. The results are then applied to understanding the photocatalytic performance of recently synthesized composites consisting of MOFs and metal oxides.