Effects of molecular dipole orientation on the exciton binding energy of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>CH</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>NH</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>PbI</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

Motta, Carlo; Mandal, Pankaj; Sanvito, Stefano

doi:10.1103/physrevb.94.045202

Cited by 9 publications

(7 citation statements)

References 29 publications

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“…In a theoretical study, Motta et al found that the exciton binding energy can vary depending on the degree of disorder in the material, concluding that the excitonic properties of MAPbI 3 largely depend on the electronic structure of the PbI 3 inorganic lattice. [19] This was also observed in an experimental study by D'Innocenzo et al, who showed that the degree of the exciton absorption peak varies significantly, depending on the microstructure of the sample, where small grains suggest lower exciton binding energies. [10] In a consecutive work, Grancini et al have proven that the correlation between microstructure and binding energy is due to the fact that the effective dielectric constant is sensitive to temporal alignment of the MA cations.…”

Section: Absorptionsupporting

confidence: 62%

“…It has been shown that the exciton binding energy of MAPbI 3 depends on various parameters, in particular, it is sensitive to the microstructure of the perovskite layer. In a theoretical study, Motta et al found that the exciton binding energy can vary depending on the degree of disorder in the material, concluding that the excitonic properties of MAPbI 3 largely depend on the electronic structure of the PbI 3 inorganic lattice . This was also observed in an experimental study by D'Innocenzo et al, who showed that the degree of the exciton absorption peak varies significantly, depending on the microstructure of the sample, where small grains suggest lower exciton binding energies .…”

Section: Investigating Electronic Properties With Temperature Dependementioning

confidence: 74%

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Impact of Structural Dynamics on the Optical Properties of Methylammonium Lead Iodide Perovskites

Panzer

Meier

et al. 2017

Advanced Energy Materials

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structure, [2] and changing the ratio of precursor compounds prior to the formation of the perovskite layer. [3] These approaches are based on modifying the crystallization process, for example, by controlling the composition of the precursor solution and by varying processing parameters. Such changes also led to major improvements in perovskite-based light-emitting devices within the last year. Initially, the current efficiencies were improved by optimizing the grain size to values below 100 nm, and by changing the precursor compound molar proportions. [4] More recently, efficient perovskite-based LEDs with external quantum efficiencies exceeding 10% were even obtained by expanding towards lower dimensional perovskite structures. [5] Different structures and dimensionalities resulted in altered charge-carrier dynamics affecting the radiative recombination efficiency. [5,6] By drawing strong correlations between structural properties and their electronic structure, major breakthroughs toward light-emitting devices or in photovoltaics could be achieved in very recent years. To a certain extent, this resembles the evolution in the field of organic semiconductors, where improved understanding of the interplay between morphological and electronic structure proved essential to facilitate the recent progress in organic photovoltaics, and the successful commercialisation of organic LED devices. Also, for hybrid perovskites the question of how crystal structure, shape, and grain size governs the electronic structure will remain an important topic in the future to further improve perovskite-based optoelectronic devices. Since the solution processability of hybrid perovskites enables easy tuning of material compositions, a large number of different hybrid perovskites were reported. For example, exchanging the organic cation can alter the crystal structure, shift phase transitions, as does formamidinium, or change further excited-state dynamics, as is happening with Cs or Ru. Furthermore, different halide anions change the optical and excited state properties. The optical bandgap can be changed from the UV to NIR region by replacing the halide from Cl to Br to I. Mixed-halide systems thereof even provide a way to gradually tune the respective bandgap. In fact, the recently reported, most stable and efficient perovskite solar cells (PSCs) are based on a highly optimized mixture of different anions and cations. [1,7] Nevertheless, the most investigated hybrid perovskite representative is the methylammonium lead iodide perovskite CH 3 NH 3 PbI 3 (MAPbI 3 ), which, in the meantime, has become Organolead halide perovskites have attracted a lot of attention over the recent years mostly due to their bright prospective application in photovoltaic devices. For further development, characterization of their physical properties plays a seminal role in order to gain an in-depth understanding of these mid-bandgap ionic semiconductors. Their unique optical and electronic properties are a result of their characteristic electronic stru...

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Section: Absorptionsupporting

confidence: 62%

Section: Investigating Electronic Properties With Temperature Dependementioning

confidence: 74%

Impact of Structural Dynamics on the Optical Properties of Methylammonium Lead Iodide Perovskites

Panzer

Meier

et al. 2017

Advanced Energy Materials

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show abstract

“…This is further supported by a recent theoretical study by Motta et al in which the impact of the degree of molecular dipole orientational disorder -which could be induced by the grain size variation -on the binding energy in the high temperature phase of MAPbI 3 was found to be only B10%. 44 To generalise our findings for MAPbI 3 to other perovskite compositions, we repeated the measurements on a state-of-theart triple-cation lead mixed-halide perovskite, Cs 0.05 (MA 0.17 -FA 0.83 ) 0.95 Pb(I 0.83 Br 0.17 ) 3 . 2 We consider two significantly different morphologies of this perovskite composition, namely a planar polycrystalline thin film and a film with the perovskite infiltrated into a thick mp-Al 2 O 3 scaffold (corresponding SEM images are shown in Fig.…”

Section: View Article Onlinementioning

confidence: 98%

Impact of microstructure on the electron–hole interaction in lead halide perovskites

Soufiani

Zhuo

Young

et al. 2017

Energy Environ. Sci.

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“…Finally, in Figure 10(d,e,f) a random field to mimic a certain degree of thermally-induced disorder has been introduced. As previously proposed for perovskites, 59 this was achieved by adding a small random fluctuation, uniformly distributed in an interval [0, ε], to the onsite energy of every unit of the stacked model. Introduction of this fluctuation slightly increases the match between blue and red profiles in Figure 10(e) and 10(f) in comparison to Figure 10(b) and 10(c).…”

Section: Modeling the Electron-phonon Coupling By Monitoring The Vibr...mentioning

confidence: 99%

Frenkel/charge transfer Holstein Hamiltonian applied to energy transfer in 2D layered metal-organic frameworks

Dell’Angelo¹,

Momeni²,

Pearson³

et al. 2021

Preprint

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Optimizing energy and charge transport is key in design and implementation of efficient two-dimensional (2D) conductive metal-organic frameworks (MOFs) for practical applications. In this work, for the first time, we investigate the role of both long-range excitonic and short-range charge transfer (CT) coupling as well as their dependency on reorganization energy on through-space transport properties in 2D MOFs. A π−stacked model system is built based on the archetypal Ni 3 (HITP) 2 2D MOF and a Frenkel/CT Holstein Hamiltonian is developed that takes into account both electronic coupling and intramolecular vibrations. The dependency of the long and short-range couplings of both secondary building units (SBUs) and organic linkers to different dynamical motions in 2D MOFs are evaluated which predicts that photophysical properties of 2D MOFs critically depend on the degree of ordering between layers. Using the model system, we show that the impact of the two coupling sources in these materials can be discerned or enhanced by sliding of the SBU in a cofacial configuration along the long-or short molecular axis. The effects of vibronic spectral signatures are examined for integrated Frenkel/CT systems in both perturbative and resonance regimes. Although to the best of our knowledge sliding engineering in 2D MOFs currently remains beyond reach, the findings reported here offer new details on the photophysical structure-property relationships on 2D MOFs and provide suggestions into how to combine elements of molecular design and engineering to achieve desirable properties and functions for nano-and mesoscale optoelectronic applications.

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Effects of molecular dipole orientation on the exciton binding energy ofCH3NH3PbI3

Cited by 9 publications

References 29 publications

Impact of Structural Dynamics on the Optical Properties of Methylammonium Lead Iodide Perovskites

Impact of Structural Dynamics on the Optical Properties of Methylammonium Lead Iodide Perovskites

Impact of microstructure on the electron–hole interaction in lead halide perovskites

Frenkel/charge transfer Holstein Hamiltonian applied to energy transfer in 2D layered metal-organic frameworks

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