Dresden 2017 – wissenschaftliches Programm
HL 73: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - VI
HL 73.11: Vortrag
Donnerstag, 23. März 2017, 13:00–13:15, GER 38
Ground-State and Excitation Properties of Orthorhombic MAPbI3 — •Claudia Rödl and Silvana Botti — Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany
Hybrid organic-inorganic halide perovskites are one of the most promising candidates for the next generation of photovoltaic devices with high power-conversion efficiencies. Despite the amazing progress in device fabrication, many of the fundamental properties of these materials are not yet understood. The flexibility in composition of hybrid perovskites permits to tune physical properties like band gap, dielectric constant, or optical absorption which renders them interesting also from a fundamental point of view and for applications beyond photovoltaics. The most intensively studied compound, methylammonium lead iodide (MAPbI3), condenses in a low-temperature orthorhombic phase which undergoes a phase transition to a tetragonal structure at 162.2 K and transforms into a cubic high-temperature phase above 327.4 K. These phase transitions go along with a change in the optical properties. Here, we focus on the orthorhombic phase of MAPbI3. We have studied the ground-state atomic structure, and in particular the orientation of the MA+ ion within the inorganic cage, within density-functional theory. We investigate the one-particle excitation properties (band gap, photoemission spectrum) within the GW approximation of many-body perturbation theory. Moreover, we calculate optical and loss spectra using time-dependent density-functional theory and solving the Bethe-Salpeter equation.