CH3NH3CaI3 Perovskite: Synthesis, Characterization, and First-Principles Studies

Uribe, José Ignacio; Ramírez, Daniel; Osório-Guillén, J. M.; Osorio, J.; Jaramillo, Franklin

doi:10.1021/acs.jpcc.6b04207

Cited by 69 publications

(64 citation statements)

References 37 publications

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“…The divalent Ca 2+ has an ionic radius (100 pm) comparable to that of Pb 2+ (119 pm) whereas Sr 2+ (118 pm) has a similar ionic radii to Pb 2+ (119 pm) . The divalent Ba 2+ has an ionic radii of 135 pm larger than that of Pb 2+ (119 pm) .…”

Section: Lead‐free Perovskitesmentioning

confidence: 96%

Potential Substitutes for Replacement of Lead in Perovskite Solar Cells: A Review

Kour¹,

et al. 2019

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Lead halide perovskites have displayed the highest solar power conversion efficiencies of 23% but the toxicity issues of these materials need to be addressed. Lead‐free perovskites have emerged as viable candidates for potential use as light harvesters to ensure clean and green photovoltaic technology. The substitution of lead by Sn, Ge, Bi, Sb, Cu and other potential candidates have reported efficiencies of up to 9%, but there is still a dire need to enhance their efficiencies and stability within the air. A comprehensive review is given on potential substitutes for lead‐free perovskites and their characteristic features like energy bandgaps and optical absorption as well as photovoltaic parameters like open‐circuit voltage (VOC), fill factor, short‐circuit current density (J SC), and the device architecture for their efficient use. Lead‐free perovskites do possess a suitable bandgap but have low efficiency. The use of additives has a significant effect on their efficiency and stability. The incorporation of cations like diethylammonium, phenylethyl ammonium, phenylethyl ammonium iodide, etc., or mixed cations at different compositions at the A‐site is reported with engineered bandgaps having significant efficiency and stability. Recent work on the advancement of lead‐free perovskites is also reviewed.

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Section: Lead‐free Perovskitesmentioning

confidence: 96%

Potential Substitutes for Replacement of Lead in Perovskite Solar Cells: A Review

Kour¹,

et al. 2019

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“…[91,92] The low dimensional structure as well as the localized nature of split Cu 3d orbitals lead to fairly localized band edges and thus large carrier effective masses. [93][94][95] Undoubtedly, these compounds have too large bandgaps for photovoltaic applications because of the too high ionicity of the alkaline-earth cations. The XPS and PL measurements indicated that the unintentional Cu 2+ reduction introduces a high density of trap states, which act as an additional pathway for carrier recombination.…”

Section: Tm(ii) and Iia(ii) Elementsmentioning

confidence: 99%

“…The optical absorption edges of these layered Cu(II) halide perovskites are attributed to the Cu d−d transitions, which are much weaker than the ligand-to-metal charge transfer transitions for higher-energy photons. [95] The heavy carrier effective masses, the low absorption coefficient, and the high density of trap states should be the main limitations for the solar cell efficiencies of these Cu(II)based halide perovskites.…”

Section: Tm(ii) and Iia(ii) Elementsmentioning

confidence: 99%

From Lead Halide Perovskites to Lead‐Free Metal Halide Perovskites and Perovskite Derivatives

2019

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serious challenges due to the inclusion of toxic Pb and instability against moisture, heat, and irradiation. In recent years, significant efforts have been paid to develop Pb-free halide perovskite and perovskite derivative absorber materials. However, so far, solar cells based on these materials show significantly inferior performances as compared to their Pb halide perovskite counterparts. Herein, we provide reviews on the fundamental understandings of the photovoltaic properties from Pb halide perovskites to Pb-free metal halide perovskites and perovskite derivatives as well as the experimental results reported in the literature. The results suggest that replacing Pb by nontoxic elements may degrade the superior photovoltaic properties seen in Pb halide perovskites, explaining the fact that all reported solar cells based on Pb-free perovskites or perovskite derivatives show performances significantly lower than Pb halide perovskite solar cells. Overview: Approaches and Consequences of Pb ReplacementWe first provide an overview of the approaches and consequences of Pb replacement reported in the literature, as shown in Figure 1. In general, there are two categories for Pb replacement: using either homovalent elements such as Sn and Ge or heterovalent elements such as Bi and Sb. The heterovalent replacement category can be divided into two subcategories based on the ways to maintain the charge neutrality: ion-splitting and ordered vacancy. The ion-splitting subcategory can be further divided into mixed anion compounds with the formula of AB(Ch,X) 3 , where Ch represents a chalcogen element, and X represents a halogen element, and mixed cation compounds with a formula of A 2 B(I)B(III)X 6 , which are commonly called double perovskites. The ordered vacancy subcategory can also be divided into the B(III) compounds with a formula of A 3 ◻B(III)X 9 and the B(IV) compounds with a formula of A 2 ◻ B(IV)X 6 (the sign of ◻ indicates vacancy). Figure 1 also summarizes the photovoltaic properties and the stabilities of each group of materials, which provides a clear overview of the consequences of Pb replacement. While the homovalent replacement by Sn or Ge leads to instability, the heterovalent Pb replacement leads to degraded electronic properties mainly due to the reduction on electronic dimensionality. As a result, all the reported Pb-free perovskite and perovskite derivative solar Despite the exciting progress on power conversion efficiencies, the commercialization of the emerging lead (Pb) halide perovskite solar cell technology still faces significant challenges, one of which is the inclusion of toxic Pb. Searching for Pb-free perovskite solar cell absorbers is currently an attractive research direction. The approaches used for and the consequences of Pb replacement are reviewed herein. Reviews on the theoretical understanding of the electronic, optical, and defect properties of Pb and Pb-free halide perovskites and perovskite derivatives are provided, as well as the experimental results available in the literature....

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“…[48][49][50][51][52] Alternatively, one can consider to transmute two divalent Pb 2+ ions into one monovalent ion M + and one trivalent ion M 3+ , i.e., 2Pb 2+ → M + + M 3+ , by keeping the total number of valance electrons unchanged at M IV sites. Known as atomic transmutation, this design strategy has led to great success in finding new materials with improved functionalities such as solar absorbers.…”

Section: Introductionmentioning

confidence: 99%

Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation

et al. 2017

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Hybrid organic-inorganic halide perovskites with the prototype material of CH 3 NH 3 PbI 3 have recently attracted intense interest as low-cost and high-performance photovoltaic absorbers. Despite the high power conversion efficiency exceeding 20% achieved by their solar cells, two key issues -the poor device stabilities associated with their intrinsic material instability and the toxicity due to water soluble Pb 2+ -need to be resolved before large-scale commercialization. Here, we address these issues by exploiting the strategy of cation-transmutation to design stable inorganic Pb-free halide perovskites for solar cells. The idea is to convert two divalent Pb 2+ ions into one monovalent M + and one trivalent M 3+ ions, forming a rich class of quaternary halides in double-perovskite structure. We find through first-principles calculations this class of materials have good phase stability against decomposition and wide-range tunable optoelectronic properties. With photovoltaic-functionality-directed materials screening, we identify eleven optimal materials with intrinsic thermodynamic stability, suitable band gaps, small carrier effective masses, and low excitons binding energies as promising candidates to replace Pb-based photovoltaic absorbers in perovskite solar cells. The chemical trends of phase stabilities and electronic properties are also established for this class of materials, offering useful guidance for the development of perovskite solar cells fabricated with them.

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CH₃NH₃CaI₃ Perovskite: Synthesis, Characterization, and First-Principles Studies

Cited by 69 publications

References 37 publications

Potential Substitutes for Replacement of Lead in Perovskite Solar Cells: A Review

Potential Substitutes for Replacement of Lead in Perovskite Solar Cells: A Review

From Lead Halide Perovskites to Lead‐Free Metal Halide Perovskites and Perovskite Derivatives

Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation

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