Surface Polarization by Schottky Disorder in Perovskite Solar Cells from First Principles
Carlos Echeverría-Arrondo a, Juan Bisquert a
a Universitat Jaume I, Institute of Advanced Materials (INAM) - Spain, Avinguda de Vicent Sos Baynat, Castelló de la Plana, Spain
NIPHO
Proceedings of International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics (ABXPV18PEROPTO)
Perovskite Thin Film Photovoltaics (ABXPV18). 27-28 Feb
Rennes, France, 2018 February 27th - March 1st
Organizer: Jacky Even
Poster, Carlos Echeverría-Arrondo, 072
Publication date: 11th December 2017

Hybrid perovskites are excellent optoelectronic materials for solar cells. They suffer, however, from dynamical hysteresis with implications for photovoltaic performance [1]. The anomalous current-voltage charateristic is connected with the accumulation of charged point defects from Schottky pairs by the contacts, which create local potentials affecting the behavior of photocarriers.


In order to unveil the role of Schottky disorder in the operation of solar cells [2], we have studied a realistic TiO2 – MAPI heterojunction with density functional theory. First, we have calculated the equilibrium case in the dark, when anion vacancies accumulate by the surface. Second, we have focused on the open-circuit voltage point under illumination, when cation defects approach the interface and reverse the surface polarization. Our results show as well the splitting of the photogenerated electron-hole pairs on both sides of the contact; the slight coupling of their wave functions suggests long lifetimes –already observed in transient measurements–, fast charge separation, and efficient operation with perovskite solar cells.


[1] “Surface Polarization Model for the Dynamic Hysteresis of Perovskite Solar Cells”, J. Phys. Chem. Lett., 8, 915–921 (2017).


[2] “Self-Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites”, Angew. Chem. Int. Ed., 54, 1791–1794 (2015).

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