Tunable ferroelectric polarization and its interplay with spin–orbit coupling in tin iodide perovskites

Alessandro Stroppa (), Domenico Di Sante, Paolo Barone, Menno Bokdam, Georg Kresse, Cesare Franchini, Myung-Hwan Whangbo and Silvia Picozzi
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Alessandro Stroppa: Consiglio Nazionale delle Ricerche—CNR-SPIN
Domenico Di Sante: Consiglio Nazionale delle Ricerche—CNR-SPIN
Paolo Barone: Consiglio Nazionale delle Ricerche—CNR-SPIN
Menno Bokdam: Faculty of Physics, Center for Computational Materials Science, University of Vienna
Georg Kresse: Faculty of Physics, Center for Computational Materials Science, University of Vienna
Cesare Franchini: Faculty of Physics, Center for Computational Materials Science, University of Vienna
Myung-Hwan Whangbo: North Carolina State University
Silvia Picozzi: Consiglio Nazionale delle Ricerche—CNR-SPIN

Nature Communications, 2014, vol. 5, issue 1, 1-8

Abstract: Abstract 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 arrangement 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. Therefore, at least at low temperatures, an electric field could stabilize different states with the polarization rotated by π/4, resulting in a highly tunable ferroelectricity appealing for multistate logic. Intriguingly, the relatively strong spin–orbit coupling 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.

Date: 2014
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DOI: 10.1038/ncomms6900

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