Emergence of Rashba-/Dresselhaus effects in Ruddlesden–Popper halide perovskites with octahedral rotations
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2023-03
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en
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Resumen
Ruddlesden–Popper halide perovskites are highly versatile quasi-two-dimensional energy
materials with a wide range of tunable optoelectronic properties. Here we use the all-inorganic
Csn+1PbnX3n+1 Ruddlesden–Popper perovskites with X = I, Br, and Cl to systematically model
the effect of octahedral tilting distortions on the energy landscape, band gaps, macroscopic
polarization, and the emergence of Rashba-/Dresselhaus splitting in these materials. We
construct all unique n = 1 and n = 2 structures following from octahedral tilts and use
first-principles density functional theory to calculate total energies, polarizations and band
structures, backed up by band gap calculations using the GW approach. Our results provide
design rules for tailoring structural distortions and band-structure properties in all-inorganic
Ruddlesden–Popper perovskites through the interplay of the amplitude, direction, and chemical
character of the antiferrodistortive distortion modes contributing to each octahedral tilt pattern.
Our work emphasizes that, in contrast to three-dimensional perovskites, polar structures may
arise from a combination of octahedral tilts, and Rashba-/Dresselhaus splitting in this class of
materials is determined by the direction and Pb-I orbital contribution of the polar distortion
mode.
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Palabras clave
metal-halide perovskites, first-principles numerical modelling, Ruddlesden–Popper perovskites, Rashba effect, octahedral tilting