Details

Autor(en) / Beteiligte

• Bokdam, Menno
• Sander, Tobias
• Stroppa, Alessandro
• Picozzi, Silvia
• Sarma, D D
• Franchini, Cesare
• Kresse, Georg

Titel

Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites

Ist Teil von

• Scientific reports, 2016-06, Vol.6 (1), p.28618-28618, Article 28618

Ort / Verlag

England: Nature Publishing Group

Erscheinungsjahr

2016

Quelle

EZB Electronic Journals Library

Beschreibungen/Notizen

• The development of high efficiency perovskite solar cells has sparked a multitude of measurements on the optical properties of these materials. For the most studied methylammonium(MA)PbI3 perovskite, a large range (6-55 meV) of exciton binding energies has been reported by various experiments. The existence of excitons at room temperature is unclear. For the MAPbX3 perovskites we report on relativistic Bethe-Salpeter Equation calculations (GW-BSE). This method is capable to directly calculate excitonic properties from first-principles. At low temperatures it predicts exciton binding energies in agreement with the reported 'large' values. For MAPbI3, phonon modes present in this frequency range have a negligible contribution to the ionic screening. By calculating the polarization in time from finite temperature molecular dynamics, we show that at room temperature this does not change. We therefore exclude ionic screening as an explanation for the experimentally observed reduction of the exciton binding energy at room temperature and argue in favor of the formation of polarons.