Hybrid perovskites for photovoltaics: Insights from first principles

Filippetti, Alessio; Mattoni, Alessandro

doi:10.1103/physrevb.89.125203

Cited by 206 publications

(191 citation statements)

References 37 publications

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“…Rotations can affect locally the Pb-I lattice and the octahedra rotations and, in turn, the electronic gap and the effective mass tensor as already shown by first-principles calculations. 21 A comprehensive understanding of the rotations in perovskites and the interplay between organic cation and inorganic lattice 10 is of great fundamental relevance for the material properties. The dynamical orientational disorder is expected to contribute to the entropy and thermodynamics, to thermal transport, cooling of excitations, material stability, phase transitions, polarizability, infrared absorption.…”

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confidence: 99%

“…[21][22][23] Though the localized molecular levels do not participate directly to the optical processes, the role of the molecules and its rotations on the electronic properties are nevertheless important. Rotations can affect locally the Pb-I lattice and the octahedra rotations and, in turn, the electronic gap and the effective mass tensor as already shown by first-principles calculations.…”

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confidence: 99%

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Methylammonium Rotational Dynamics in Lead Halide Perovskite by Classical Molecular Dynamics: The Role of Temperature

et al. 2015

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An interatomic model potential for molecular dynamics is derived from first-principles and used to study the molecular rotations and relaxation times in methylammonium lead halide, here considered the prototypical example of a hybrid crystal with a strong reorientational dynamics. Within the limits of a simple ionic scheme, the potential is able to catch the main qualitative features of the material at zero and finite temperature and opens the way to the development of classical potentials for hybrid perovskites. In agreement with experiments and previous theoretical findings, the molecule trajectories exhibit a transition from a dynamics dominated by high symmetry directions at low temperature to a fast dynamics at room temperature in which the molecule can reorient quasi-randomly. By computing the angular time correlation function we discuss the reorientational time as a function of temperature in comparison with existing literature, providing a simple model and a clear attribution of the relaxation times in terms of their temperature dependence. This work clarifies the temperature dependence of the relaxation times and the interpretation of the experimental data in terms of the different mechanisms contributing to the molecule dynamics.

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Methylammonium Rotational Dynamics in Lead Halide Perovskite by Classical Molecular Dynamics: The Role of Temperature

et al. 2015

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“…Understanding the excited-state properties of this class of materials is an important issue [19][20][21][22][23][24][25][26][27][28] . Long-range Coulomb interaction between optically or electrically injected charges has a simple form, but depending on the materials and the excitation regimes, it can give rise to a large variety of exotic excited states in organic and inorganic semiconductors.…”

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Correlated electron–hole plasma in organometal perovskites

et al. 2014

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Organic-inorganic perovskites are a class of solution-processed semiconductors holding promise for the realization of low-cost efficient solar cells and on-chip lasers. Despite the recent attention they have attracted, fundamental aspects of the photophysics underlying device operation still remain elusive. Here we use photoluminescence and transmission spectroscopy to show that photoexcitations give rise to a conducting plasma of unbound but Coulomb-correlated electron-hole pairs at all excitations of interest for light-energy conversion and stimulated optical amplification. The conductive nature of the photoexcited plasma has crucial consequences for perovskite-based devices: in solar cells, it ensures efficient charge separation and ambipolar transport while, concerning lasing, it provides a low threshold for light amplification and justifies a favourable outlook for the demonstration of an electrically driven laser. We find a significant trap density, whose cross-section for carrier capture is however low, yielding a minor impact on device performance.

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“…The electronic and optical properties of hybrid perovskites are calculated by first-principles, [21][22][23][24] which show that they have good photon absorption ability like other semiconductors. 25,26 The absorption performances of perovskite solar cell strongly rely on the crystallinity and stress state of the perovskite layer, and the mechanical properties of perovskite in the system are important for practical applications. 27 To understand the mechanical properties of pervoskite thin absorber solar cell subject to different B 2+ , X − species, and organic cations, 28 and to guide the applications of such as absorber inplanar-heterojunction solar cells fabricated on flexible polymer substrates, 29 first-principles calculations are necessary as the mechanical properties of CH 3 NH 3 BX 3 (B = Sn, Pb; X = Br, I) are difficult to measure experimentally.…”

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Mechanical properties of hybrid organic-inorganic CH3NH3BX3 (B = Sn, Pb; X = Br, I) perovskites for solar cell absorbers

Feng¹

2014

Apl Materials

328

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The crystal structures, elastic and anisotropic properties of CH3NH3BX3 (B = Sn, Pb; X = Br, I) compounds as solar cell absorber layers are investigated by the first-principles calculations. The type and strength of chemical bond B-X are found to determine the elastic properties. B-X bonds and the organic cations are therefore crucial to the functionalities of such absorbers. The bulk, shear, Young's modulus ranges from 12 to 30 GPa, 3 to 12 GPa, and 15 to 37 GPa, respectively. Moreover, the interaction among organic and inorganic ions would have negligible effect for elastic properties. The B/G and Poisson's ratio show it would have a good ductile ability for extensive deformation as a flexible/stretchable layer on the polymer substrate. The main reason is attributed to the low shear modulus of such perovskites. The anisotropic indices AU, AB AG, A1, A2, and A3 show ABX3 perovskite have very strong anisotropy derived from the elastic constants, chemical bonds, and symmetry.

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Hybrid perovskites for photovoltaics: Insights from first principles

Cited by 206 publications

References 37 publications

Methylammonium Rotational Dynamics in Lead Halide Perovskite by Classical Molecular Dynamics: The Role of Temperature

Methylammonium Rotational Dynamics in Lead Halide Perovskite by Classical Molecular Dynamics: The Role of Temperature

Correlated electron–hole plasma in organometal perovskites

Mechanical properties of hybrid organic-inorganic CH3NH3BX3 (B = Sn, Pb; X = Br, I) perovskites for solar cell absorbers

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