Rapid growth of the CH3NH3PbCl3 single crystal by microwave irradiation

Sektiono, Moch Wisnu Arif; Permatasari, Fitri Aulia; Aimon, Akfiny Hasdi; Iskandar, Ferry

doi:10.1039/d0ra09328a

Cited by 4 publications

(2 citation statements)

References 43 publications

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Section: Resultsmentioning

confidence: 99%

“…36,37 This value is larger than that of the 3D lead chloride hybrid perovskite (CH 3 NH 3 )PbCl 3 (2.88 eV) and similar to those of 2D hybrid analogues such as (benzylamine) 2 PbCl 4 (3.65 eV), (2-trimethylammonioethylammonium)Pb 2 Cl 6 (3.43 eV), and (2-fluorobenzylammonium) 2 PbCl 4 (3.62 eV). 5,[38][39][40] To complement our experimental results, DFT calculations were also performed to calculate the band gap with and without spin orbital coupling (SOC) using the GGA-PBE exchange correlation function via the CASTEP code executed in the Material Studio 2019 package (more information is available in the ESI †). Without SOC, the calculated band gap was 3.55 eV, which is well within the experimental finding range (Fig.…”

Section: Semiconductivity and Dft Calculationsmentioning

confidence: 99%

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A 3D lead chloride hybrid exhibits self-trapped emission and exceptional stability

Lassoued,

Luo,

Zheng

2023

Inorg. Chem. Front.

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Section: Resultsmentioning

confidence: 99%

Section: Semiconductivity and Dft Calculationsmentioning

confidence: 99%

A 3D lead chloride hybrid exhibits self-trapped emission and exceptional stability

Lassoued,

Luo,

Zheng

2023

Inorg. Chem. Front.

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Band Gap Alteration of Halide Mixing in Hybrid Perovskites: A First-Principles Study with Statistical Analysis

Shahzadi,

Yang,

Fatima

et al. 2024

J. Phys. Chem. A

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Despite numerous studies on the band gap of threedimensional halide perovskites using the first-principles calculations, there are still significant discrepancies between theoretical and experimental values. Various solutions have been proposed, such as employing a system-specific hybrid functional with varying degrees of exact exchange and explicitly incorporating spin−orbit coupling effects. Our research involved a comprehensive investigation of three typical lead-containing three-dimensional perovskites MAPbI 3 , MAPbBr 3 , and MAPbCl 3 (MA = CH 3 NH 3 ). Through a statistical analysis comparing mean absolute error (MAE) with experimental results, we demonstrated that the nonlocal van der Waals (vdW) density functional corrections (i.e., optB86b) yielded the most approximate lattice parameters in comparison to experimental values. Furthermore, based on these lattice parameters, the HSE06 hybrid functional is the optimal estimation of the band gap among all the options. Moreover, we investigated three sets of mixed three-dimensional halide perovskites by varying the halide component. This exploration contributes to the identification of MAPb(Br 0.333 I 0.667 ) 3 and MAPb(Cl 0.333 I 0.667 ) 3 as exhibiting the smallest band gap of 1.315 (1.867) eV and 1.313 (1.885) eV for PBE (HSE06), respectively. These band gaps were determined using the HSE06 method with the optimized lattice by PBE considering the optB86b corrections. The approach employed in this work produced a band gap trend closely aligned with experimental observations, underscoring the importance of adopting a reliable and material-independent computational strategy when screening new halide perovskite materials for optoelectronic applications.

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Density Functional Theory Estimate of Halide Perovskite Band Gap: When Spin Orbit Coupling Helps

2022

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The description of the band gap of halide perovskites at the level of density functional theory (DFT) has been subject of several studies but still presents significant problems and deviations from experimental values. Various approaches have been proposed, including the use of system-specific hybrid functionals with a variable amount of exact exchange or the explicit inclusion of spin–orbit coupling (SOC) effects. In this work, we present a pragmatic recipe to compute the band gap of halide perovskites with a minimum average error. The recipe is tested on a set of 36 halide perovskites of the type ABX3 [A = Cs, methyl-ammonium (MA), and formamidinium (FA); B = Ge, Sn, and Pb; and X = Cl, Br, and I] for which experimental estimates of the band gap have been reported in the literature. Upon assessment of the accuracy of commonly used DFT functionals and the analysis of their performances based on error and statistical analysis, we suggest a strategy to compute band gaps in halide perovskites with a single functional. This is based on the use of the hybrid HSE06 functional where SOC is included exclusively for Pb-containing compounds. The results are rationalized in terms of the materials’ chemical nature and are corroborated by the prediction of their expected efficiencies in solar cells. The calculated efficiencies from band gaps obtained with the proposed approach closely follow the experimental trend, demonstrating the importance of adopting a reliable but material-independent computational strategy to screen new halide perovskite materials for solar energy conversion.

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Rapid growth of the CH₃NH₃PbCl₃ single crystal by microwave irradiation

Abstract: We report a rapid growth of the CH3NH3PbCl3 single crystal through microwave irradiation.

Cited by 4 publications

References 43 publications

A 3D lead chloride hybrid exhibits self-trapped emission and exceptional stability

A 3D lead chloride hybrid exhibits self-trapped emission and exceptional stability

Band Gap Alteration of Halide Mixing in Hybrid Perovskites: A First-Principles Study with Statistical Analysis

Density Functional Theory Estimate of Halide Perovskite Band Gap: When Spin Orbit Coupling Helps

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