Engineering Commons^™

Coupling Methylammonium And Formamidinium Cations With Halide Anions: Hybrid Orbitals, Hydrogen Bonding, And The Role Of Dynamics, Chinnathambi Kamal, Dirk Hauschild, Linsey Seitz, Ralph Steininger, Wanli Yang, Clemens Heske, Lothar Weinhardt, Michael Odelius

Chemistry and Biochemistry Faculty Research

The electronic structures of four precursors for organic-inorganic hybrid perovskites, namely, methylammonium chloride and iodide, as well as formamidinium bromide and iodide, are investigated by X-ray emission (XE) spectroscopy at the carbon and nitrogen K-edges. The XE spectra are analyzed based on density functional theory calculations. We simulate the XE spectra at the Kohn-Sham level for ground-state geometries and carry out detailed analyses of the molecular orbitals and the electronic density of states to give a thorough understanding of the spectra. Major parts of the spectra can be described by the model of the corresponding isolated organic cation, whereas high-emission …