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Regensburg 2016 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: Hybrid and Perovskite Photovoltaics II (joint session CPP/DF/DS/HL, organized by CPP)

CPP 21.5: Talk

Tuesday, March 8, 2016, 12:00–12:15, H37

Tunable ferroelectric polarization and its interplay with spin-orbit coupling in tin iodide perovskiteAlessandro Stroppa1, •Domenico Di Sante2, Paolo Barone1, Menno Bokdam3, Georg Kresse3, Cesare Franchini3, Myung-Hwan Whangbo4, and Silvia Picozzi11CNR-SPIN L’aquila, Italy — 2CNR-SPIN L’aquila, Italy and Wuerzburg University — 3Faculty of Physics, Center for Computational Materials Science, University of Vienna, Wien, Austria — 4Department of Chemistry, North Carolina State University, USA

Ferroelectricity is a potentially crucial issue in halide perovskites, breakthrough materials in photovoltaic research. Using density functional theory simulations and symmetry analysis, we show that the lead-free perovskite iodide (FA)SnI3, containing the planar formamidinium cation FA, (NH2CHNH2)+, is ferroelectric. In fact, the perpendicular arrangment of FA planes, leading to a weak polarization, is energetically more stable than parallel arrangements of FA planes, being either antiferroelectric or strong ferroelectric. Moreover, we show that the weak and strong ferroelectric states with the polar axis along different crystallographic directions are energetically competing. Intriguingly, the relatively strong spin-orbit couling in noncentrosymmetric (FA)SnI3 gives rise to a co-existence of Rashba and Dresselhaus effects and to a spin texture that can be induced, tuned and switched by an electric field controlling the ferroelectric state.

A. Stroppa, D. Di Sante et al., Nature Commun. 5, 5900 (2014)

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