Optical properties of photovoltaic materials: Organic-inorganic mixed halide perovskites CH3NH3Pb(I1-yXy)3 (X = Cl, Br)

Zhu, Sinan; Jiang, Miao; Ye, Jin-Ting; Xie, Haiming; Qiu, Yong‐Qing

doi:10.1016/j.comptc.2018.09.014

Cited by 14 publications

(16 citation statements)

References 57 publications

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“…In the [PtX 6 ] 4− octahedron, the lighter Cl − is replaced by the heavier Br − and I − , resulting in the enhanced interaction between Pt and X‐site anions, which have an important impact on the characteristics of the band structure. Owing to electronegativity (Cl > Br > I) and atomic radius (I > Br > Cl), the difference of the Pt–Cl distance is more significant than that of Pt–Br and Pt–I, which leads to the larger bandgap of the Cl − ‐doped perovskite than that of the other halogen‐doped perovskites 28,48 . The electronic properties of the different concentration ratios of halogen doping in Cs 2 PtX 6 (X = Cl, Br, I) are further explained by the DOS.…”

Section: Resultsmentioning

confidence: 99%

DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

Liu

Zhao

et al. 2022

Intl J of Energy Research

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Summary The stability and toxicity of perovskite solar cells are still preventing full industrialization. Therefore, lead‐free all‐inorganic double perovskite materials have become the focus of research in recent years. Our group proposed a new narrow bandgap lead‐free double perovskite solar cell using a high‐quality Cs2PtI6 film. In this paper, for the purpose of exploring the trend in the bandgap and stability of the perovskite‐derived Cs2PtI6 substituted by halogen ions, we performed a first‐principles investigation based on density functional theory to study the structural and electronic properties of Cs2PtI6−yCly, Cs2PtI6−yBry, Cs2PtBr6−yCly (y = 0, 1, 2, 3, 4, 5, 6). The calculated structural parameters revealed a good mechanical stability for all these compounds, and the trend in the formation energy indicated that the substitution of I− with Cl− and Br− can significantly reduce the energy and improve the thermodynamic stability. Through a comparative analysis of the electronic properties of Cs2PtX6 (X = Cl, Br, I), we found that the substitutional doping of halogen ions can effectively adjust the bandgap and show an obvious change trend. The present study may demonstrate an effective theoretical guidance for preparing lead‐free all‐inorganic perovskite solar cell materials with appropriate bandgap and excellent stability.

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Section: Resultsmentioning

confidence: 99%

DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

Liu

Zhao

et al. 2022

Intl J of Energy Research

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“…As the hybridization between Pb-6s and halogen p orbitals governs the valence band maximum (VBM), changing halide anions or adjusting their ratios is the most commonly used bandgap engineering strategy by changing chemical composition. [169] Generally, substituting iodide with bromide and chloride can increase the bandgap of MHPs. [52,105,170] Therefore, by adjusting the halide ratio, the absorption edge can be tuned over a wide spectrum range, from UV (for MAPbCl 3 ) to NIR (for MAPbI 3 ).…”

Section: Bandgap Engineeringmentioning

confidence: 99%

Low‐Dimensional Metal Halide Perovskite Photodetectors

et al. 2020

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Metal halide perovskites (MHPs) have been a hot research topic due to their facile synthesis, excellent optical and optoelectronic properties, and record‐breaking efficiency of corresponding optoelectronic devices. Nowadays, the development of miniaturized high‐performance photodetectors (PDs) has been fueling the demand for novel photoactive materials, among which low‐dimensional MHPs have attracted burgeoning research interest. In this report, the synthesis, properties, photodetection performance, and stability of low‐dimensional MHPs, including 0D, 1D, 2D layered and nonlayered nanostructures, as well as their heterostructures are reviewed. Recent advances in the synthesis approaches of low‐dimensional MHPs are summarized and the key concepts for understanding the optical and optoelectronic properties related to the PD applications of low‐dimensional MHPs are introduced. More importantly, recent progress in novel PDs based on low‐dimensional MHPs is presented, and strategies for improving the performance and stability of perovskite PDs are highlighted. By discussing recent advances, strategies, and existing challenges, this progress report provides perspectives on low‐dimensional MHP‐based PDs in the future.

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“…Perovskite-based solar cells (PSCs) have attracted enormous interests as promising photovoltaic devices for renewable solar energy utilization. The power conversion efficiency (PCE) of organic–inorganic lead halide perovskite CH 3 NH 3 PbI 3 as the visible light sensitizers of dye-sensitized solar cells has soared from 3.8% to a striking value of 23.7% within a few years. − Theoretical and experimental studies have shown their superior semiconducting properties of lead halide perovskites MAPbI 3 , such as broad optical absorption, excellent carrier mobility, and electron diffusion length. − However, their practical implementation still faces obstacles such as the toxicity of plumbum and poor long-term stability mainly due to the volatile organic cations, methylammonium and formamidinium against photo, thermal, and moisture stresses. − Therefore, to refrain the decomposition, many researchers replaced organic cations with inorganic cesium cation and developed new all-inorganic Cs-based halide perovskites CsBX 3 , using oxygen evolution in water (B-sites express divalent metal ions, such as Pb 2+ , Ba 2+ , Sn 2+ , and Ge 2+ , and X stands for halide ion: I – , Br – , Cl – ). − They pointed out that the interaction between A-site cation and [BX 6 ] 4– framework was enhanced by the substitution of Cs + . In turn, the degradation process were retarded. − …”

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, Stability, and Optical Properties of CsPb_1–xSn_xIBr₂ Perovskites: A First-Principles Investigation

Zhu

Zhao

et al. 2019

J. Phys. Chem. C

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Recently, exploration of stabler and lead-free perovskite absorbers with better cost-effective processability and prominent lightharvesting capacity has attracted extensive attentions. Inorganic Cs-based halide perovskites are outstanding in enormous functional materials for their improved long-term stability. In this study, we performed a first-principles investigation based on density functional theory to explore the structural, electronic, stability, and optical properties of both cubic (α) and orthorhombic (γ) phases CsPb 1−x Sn x IBr 2 (x = 0, 0. 25, 0.5, and 0.75). According to our calculations, the energy conversion properties tend to be controlled by the new hybrid states of Sn 2+ and Pb 2+ with doping of Sn atoms. The calculated formation energies, phase stability diagram analysis, electron localization function, and charge density distribution of these mixed pervoskites demonstrate that they are the most stable among all of the doped CsPb 1−x Sn x IBr 2 perovskite series. Notablely, α-CsPb 0.25 Sn 0.75 IBr 2 and γ-CsPb 0.75 Sn 0.25 IBr 2 show the strongest absorption within the visible light range, maximum amount of photons absorbent, remarkably stability, and suitable band gaps. Our study provides theoretical insight into the rationale design of highly efficient and stable inorganic halide perovskite photovoltaic devices and sheds a new light on designing and synthesizing the next generation of photovoltaic materials.

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Optical properties of photovoltaic materials: Organic-inorganic mixed halide perovskites CH3NH3Pb(I1-yXy)3 (X = Cl, Br)

Cited by 14 publications

References 57 publications

DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

Low‐Dimensional Metal Halide Perovskite Photodetectors

Structural, Electronic, Stability, and Optical Properties of CsPb_1–xSn_xIBr₂ Perovskites: A First-Principles Investigation

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Optical properties of photovoltaic materials: Organic-inorganic mixed halide perovskites CH3NH3Pb(I1-yXy)3 (X = Cl, Br)

Cited by 14 publications

References 57 publications

DFT study of X‐site ion substitution doping of Cs 2 PtX 6 on its structural and electronic properties

DFT study of X‐site ion substitution doping of Cs 2 PtX 6 on its structural and electronic properties

Low‐Dimensional Metal Halide Perovskite Photodetectors

Structural, Electronic, Stability, and Optical Properties of CsPb1–xSnxIBr2 Perovskites: A First-Principles Investigation

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Optical properties of photovoltaic materials: Organic-inorganic mixed halide perovskites CH3NH3Pb(I1-yXy)3 (X = Cl, Br)

DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

Structural, Electronic, Stability, and Optical Properties of CsPb_1–xSn_xIBr₂ Perovskites: A First-Principles Investigation