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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 11: Poster: Hybrid and Perovskite Photovoltaics
CPP 11.5: Poster
Monday, March 7, 2016, 18:15–21:00, Poster B2
Thermodynamic stability of mixed Pb:Sn methylammonium halide perovskites — •Ksenia Korshunova, Lars Winterfeld, Wichard J.D. Beenken, and Erich Runge — Institut für Physik und Institut für Micro- und Nanotechnologie, Technische Universität Ilmenau, 98693 Ilmenau, Germany
Using density functional theory, we investigate systematically mixed MA(Pb:Sn)X3 perovskites, where MA is CH3NH3+, and X is I, Br or Cl. Ab initio calculations of the orthorhombic, tetragonal and cubic perovskite phases show that the substitution of lead by tin has a much weaker influence on both structure and cohesive energies than the substitution of the halogen. The thermodynamic stability of the MA(Pb:Sn)X3 mixtures at finite, non-zero temperatures is studied within the Regular Solution Model.
We predict that it will be possible to create MA(Pb:Sn)I3 mixtures at any temperature. This poster presents detailed numerical results supplementary to the results outlined in the talk given by our group.