TY - JOUR
T1 - Electric Field- and Strain-Induced Rashba Effect in Hybrid Halide Perovskites
AU - Leppert, Linn
AU - Reyes-Lillo, Sebastian E.
AU - Neaton, Jeffrey B.
PY - 2016/9/15
Y1 - 2016/9/15
N2 - Using first-principles density functional theory calculations, we show how Rashba-type energy band splitting in the hybrid organic-inorganic halide perovskites APbX3 (A = CH3NH3+, CH(NH2)2+, Cs+, and X = I, Br) can be tuned and enhanced with electric fields and anisotropic strain. In particular, we demonstrate that the magnitude of the Rashba splitting of tetragonal (CH3NH3)PbI3 grows with increasing macroscopic alignment of the organic cations and electric polarization, indicating appreciable tunability with experimentally feasible applied fields, even at room temperature. Further, we quantify the degree to which this effect can be tuned via chemical substitution at the A and X sites, which alters amplitudes of different polar distortion patterns of the inorganic PbX3 cage that directly impact Rashba splitting. In addition, we predict that polar phases of CsPbI3 and (CH3NH3)PbI3 with R3c symmetry possessing considerable Rashba splitting might be accessible at room temperature via anisotropic strain induced by epitaxy, even in the absence of electric fields.
AB - Using first-principles density functional theory calculations, we show how Rashba-type energy band splitting in the hybrid organic-inorganic halide perovskites APbX3 (A = CH3NH3+, CH(NH2)2+, Cs+, and X = I, Br) can be tuned and enhanced with electric fields and anisotropic strain. In particular, we demonstrate that the magnitude of the Rashba splitting of tetragonal (CH3NH3)PbI3 grows with increasing macroscopic alignment of the organic cations and electric polarization, indicating appreciable tunability with experimentally feasible applied fields, even at room temperature. Further, we quantify the degree to which this effect can be tuned via chemical substitution at the A and X sites, which alters amplitudes of different polar distortion patterns of the inorganic PbX3 cage that directly impact Rashba splitting. In addition, we predict that polar phases of CsPbI3 and (CH3NH3)PbI3 with R3c symmetry possessing considerable Rashba splitting might be accessible at room temperature via anisotropic strain induced by epitaxy, even in the absence of electric fields.
UR - http://www.scopus.com/inward/record.url?scp=84987892132&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.6b01794
DO - 10.1021/acs.jpclett.6b01794
M3 - Article
AN - SCOPUS:84987892132
SN - 1948-7185
VL - 7
SP - 3683
EP - 3689
JO - The journal of physical chemistry letters
JF - The journal of physical chemistry letters
IS - 18
ER -