Tolerance factors of hybrid organic–inorganic perovskites: recent improvements and current state of research

Bürger, Stefan; Ehrenreich, Michael; Kieslich, Gregor

doi:10.1039/c8ta05794j

Cited by 72 publications

(52 citation statements)

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“…TF > 1 implies that A cation is too large or B cation too small, while TF < 1 implies A cation is too small or B cation too large. This concept is generalized to hybrid perovskites containing organic cations by Kieslich and Becker et al [37][38][39] It is found that the TF value of most hybrid perovskites lies in the range from 0.8 to 1. Hybrid perovskite structures with TF > 1 or TF < 0.8 are rarely observed.…”

Section: Resultsmentioning

confidence: 99%

Large piezoelectric response in a family of metal-free perovskite ferroelectric compounds from first-principles calculations

et al. 2019

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Metal-free organic perovskite ferroelectric materials have been shown recently to have a number of attractive properties, including high spontaneous polarization and piezoelectric coefficients. In particular, slow evaporation of solutions containing organic amines, inorganic ammoniums, and dilute hydrohalogen acid has been shown to produce several attractive materials in the MDABCO-NH 4 -I 3 family (MDABCO is N-methyl-N'-diazabicyclo[2,2,2] octonium). In the present work, we study by first-principles calculations the origin of polarizaiton, electronic density of state, piezoelectric response, and elastic properties of MDABCO-NH 4 -X 3 (X = Cl, Br, I). We find that the dipole moments of the MDABCO and NH 4 groups are negligible, and the large spontaneous polarization of MDABCO-NH 4 -I 3 mainly results from MDABCO and NH 4 being off-center relative to I ions. Although the piezoelectric response of organic materials is usually very weak, we observe large piezoelectric strain components, d x4 and d x5 ; the calculated d x5 is 119 pC/N for MDABCO-NH 4 -Cl 3 , 248 pC/N for MDABCO-NH 4 -Br 3 and 178 pC/N for MDABCO-NH 4 -I 3 . The large value of d x5 is found to be closely related with the large value of elastic compliance tensor, s 44 . These results show that MDABCO-NH 4 -X 3 metal-free organic perovskites have large piezoelectric response with soft elastic properties.npj Computational Materials (2019) 5:17 ; https://doi.

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Section: Resultsmentioning

confidence: 99%

Large piezoelectric response in a family of metal-free perovskite ferroelectric compounds from first-principles calculations

et al. 2019

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“…Deviations from the ideal perovskite cubic structure can occur, depending on the ratio of the ionic radii of both cations, expressed through the so‐called Goldschmidt tolerance factor t

t = \frac{(r_{A} + r_{O})}{\sqrt{2} false(r_{normalB} + r_{normalO} false)}

with r A , r B, and r O the radii of the A, B cations, and

{normalO}_{2}^{-}

anions, respectively. Materials would crystalize in the cubic perovskites once t ≈1; for t < 1, we may expect the orthorhombic or even a non‐provskite structure, whereas for t > 1 one could expect the tetragonal or hexagonal structures .…”

Section: Introductionmentioning

confidence: 99%

Chalcogenide Materials and Derivatives for Photovoltaic Applications

2019

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Chalcogenide AB(S,Se)3 materials have recently attracted increased attention as they could simultaneously solve both the stability and toxicity issues faced by conventional perovskite solar cells. Computer‐aided design of metal chalcogenide semiconductors has experienced important progress over the past few years, leading to the discovery of very promising AB(S,Se)3 compounds and derivatives for application as absorbers in thin‐film photovoltaic devices. Experimental evidence demonstrates that the synthesis of such compounds is possible, confirming the theoretical predictions, although more research work needs to be done to further investigate the optoelectrical properties of the corresponding thin films. With the aim to provide an exhaustive starting point to further develop chalcogenide absorbers and related devices, this Review presents both an overview of the predicted chalcogenide materials and interesting derivatives for thin‐film solar cells applications, as well as a summary of the synthesis techniques developed so far to prepare such materials. The possible challenges that can be encountered during the development of chalcogenide‐based solar cells are also discussed.

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“…4,5 Whilst the general structure-motif and building-principle of HOIPs and all-inorganic perovskites is similar, i.e. the Goldschmidt's Tolerance Factor concept is applicable to both families with only a few exceptions, 6,7 the possibility to introduce molecular ions offers additional opportunities such as weak molecular interactions that can be used for materials design. 8,9 For instance, it was shown that hydrogen bonding interactions between the A-cation and the negatively charged ReO3-type framework in HOIPs such as [CH3NH3]PbI3 or [NH3NH2]Zn(HCOO)3 play an important role in the order-disorder phase transitions as a function of temperature.…”

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Mechanical properties of the ferroelectric metal-free perovskite [MDABCO](NH₄)I₃

et al. 2019

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Tolerance factors of hybrid organic–inorganic perovskites: recent improvements and current state of research

Abstract: We provide an update on the current state of the tolerance factor concept for hybrid organic–inorganic perovskites, reviewing the different improvements that have been made over the past few years.

Cited by 72 publications

References 100 publications

Large piezoelectric response in a family of metal-free perovskite ferroelectric compounds from first-principles calculations

Large piezoelectric response in a family of metal-free perovskite ferroelectric compounds from first-principles calculations

Chalcogenide Materials and Derivatives for Photovoltaic Applications

Mechanical properties of the ferroelectric metal-free perovskite [MDABCO](NH₄)I₃

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Tolerance factors of hybrid organic–inorganic perovskites: recent improvements and current state of research

Abstract: We provide an update on the current state of the tolerance factor concept for hybrid organic–inorganic perovskites, reviewing the different improvements that have been made over the past few years.

Cited by 72 publications

References 100 publications

Large piezoelectric response in a family of metal-free perovskite ferroelectric compounds from first-principles calculations

Large piezoelectric response in a family of metal-free perovskite ferroelectric compounds from first-principles calculations

Chalcogenide Materials and Derivatives for Photovoltaic Applications

Mechanical properties of the ferroelectric metal-free perovskite [MDABCO](NH4)I3

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Mechanical properties of the ferroelectric metal-free perovskite [MDABCO](NH₄)I₃