Hybrid Organic–Inorganic Coordination Complexes as Tunable Optical Response Materials
datasetposted on 14.03.2016 by Will Travis, Caroline E. Knapp, Christopher N. Savory, Alex M. Ganose, Panagiota Kafourou, Xingchi Song, Zainab Sharif, Jeremy K. Cockcroft, David O. Scanlon, Hugo Bronstein, Robert G. Palgrave
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
Novel lead and bismuth dipyrido complexes have been synthesized and characterized by single-crystal X-ray diffraction, which shows their structures to be directed by highly oriented π-stacking of planar fully conjugated organic ligands. Optical band gaps are influenced by the identity of both the organic and inorganic component. Density functional theory calculations show optical excitation leads to exciton separation between inorganic and organic components. Using UV–vis, photoluminescence, and X-ray photoemission spectroscopies, we have determined the materials’ frontier energy levels and show their suitability for photovoltaic device fabrication by use of electron- and hole-transport materials such as TiO2 and spiro-OMeTAD respectively. Such organic/inorganic hybrid materials promise greater electronic tunability than the inflexible methylammonium lead iodide structure through variation of both the metal and organic components.