Theoretical Treatment of CH3 NH3 PbI3 Perovskite Solar Cells

Sining Yun; Xiao Zhou; Jacky Even; Anders Hagfeldt

doi:10.1002/anie.201702660

Theoretical Treatment of CH₃ NH₃ PbI₃ Perovskite Solar Cells

Angew Chem Int Ed Engl. 2017 Dec 11;56(50):15806-15817. doi: 10.1002/anie.201702660. Epub 2017 Oct 13.

Authors

Sining Yun¹, Xiao Zhou¹, Jacky Even², Anders Hagfeldt³

Affiliations

¹ Functional Materials Laboratory, FML, School of Materials & Mineral Resources, Xi'an University of Architecture and Technology, Xi'an, Shaanxi, 710055, China.
² Fonctions Optiques pour les Technologies de l' Information, FOTON UMR 6082, CNRS, INSA de Rennes, 35708, Rennes, France.
³ Laboratory of Photomolecular Science (LSPM), Institute of Chemical Sciences Engineering, Ēcole Polytechnique Fédérale de Lausanne, EPFL, 1015, Lausanne, Switzerland.

PMID: 28544169
DOI: 10.1002/anie.201702660

Abstract

Hybrid halide perovskite solar cells (PSCs) giving over 22 % power conversion efficiencies (PCEs) have attracted considerable attention. Although perovskite plays a significant role in the operation of PSCs, the fundamental theories associated with perovskites have not been resolved in spite of the increase in research. In this Minireview, we assess the current understanding, based on the first-principles calculations, of structural and electronic properties, defects, ionic diffusion, and shift current for CH₃ NH₃ PbI₃ perovskite, and the effect of ionic transport on the hysteresis of current-voltage curves in PSCs. The shift current connected to the possible presence of ferroelectricity is also discussed. The current state-of-the-art and some open questions regarding PSCs are also highlighted, and the benefits, challenges, and potentials of perovskite for use in PSCs are stressed.

Keywords: defects; first-principles calculations; ionic diffusion; perovskite solar cells; spin-orbit coupling.

Publication types

Review
Research Support, Non-U.S. Gov't