2022
DOI: 10.1039/d1ee02131a
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Atomistic origin of lattice softness and its impact on structural and carrier dynamics in three dimensional perovskites

Abstract: The soft lattices of lead-halide perovskites (LHPs) are responsible for their unique material properties, including polaron formation, defect tolerance, anharmonic vibration, and large electrostrictive response, which result in exotic carrier...

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Cited by 37 publications
(28 citation statements)
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References 131 publications
(147 reference statements)
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“…Raman data recorded at 80 K also show that the energy of the lattice modes decreases in the order FAPbBr 3 > MAPbBr 3 > MHyPbBr 3 (the lowest wavenumber mode decreases from 32 cm –1 for FAPbBr 3 to 24 cm –1 for MAPbBr 3 and 22 cm –1 for MHyPbBr 3 ). The presence of such low-wavenumber optical modes is consistent with high lattice softness of these perovskites, i.e., their low bulk moduli and high compressibility. ,, It is also clear that MHyPbBr 3 shows larger number of lattice modes than the FA and MA analogues. This behavior reflects much more pronounced distortion of the Pb–Br framework in case of the MHy analogue, compared to the FA and MA counterparts.…”
Section: Discussionsupporting
confidence: 54%
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“…Raman data recorded at 80 K also show that the energy of the lattice modes decreases in the order FAPbBr 3 > MAPbBr 3 > MHyPbBr 3 (the lowest wavenumber mode decreases from 32 cm –1 for FAPbBr 3 to 24 cm –1 for MAPbBr 3 and 22 cm –1 for MHyPbBr 3 ). The presence of such low-wavenumber optical modes is consistent with high lattice softness of these perovskites, i.e., their low bulk moduli and high compressibility. ,, It is also clear that MHyPbBr 3 shows larger number of lattice modes than the FA and MA analogues. This behavior reflects much more pronounced distortion of the Pb–Br framework in case of the MHy analogue, compared to the FA and MA counterparts.…”
Section: Discussionsupporting
confidence: 54%
“…The presence of such low-wavenumber optical modes is consistent with high lattice softness of these perovskites, i.e., their low bulk moduli and high compressibility. 40,50,51 It is also clear that MHyPbBr 3 shows larger number of lattice modes than the FA and MA analogues. This behavior reflects much more pronounced distortion of the Pb− Br framework in case of the MHy analogue, compared to the FA and MA counterparts.…”
Section: ■ Discussionmentioning
confidence: 96%
“…In both cases, the highest modulation depth is observed at W-band frequency. Slightly lower measured values point to a distribution of the tunneling frequency caused by different methyl group environments, which may originate from the structural defects [ 45 ] and local deformations due to the soft nature of the hybrid perovskite [ 46 ].…”
Section: Results and Discussionmentioning
confidence: 99%
“…Considerable efforts have been dedicated to establish the origin of anharmonicity in hybrid perovskites. 56,[59][60][61][62][63] It has been shown that the vibrational anharmonicity in MHPs is associated with the displacement of halogen atoms perpendicular to the Pb-X-Pb bonding axis. 64,65 Ab initio MD simulations can naturally account for temperature and anharmonic effects in materials, offering an opportunity to directly explore anharmonicity of atomic vibrations.…”
Section: mentioning
confidence: 99%