Layer-dependent structure-optoelectronic property relationships for two-dimensional ruddlesden-popper phase (BA)2Csn−1PbnBr3n+1 perovskites

Hu, Wenjing; Yao, Shunwei; Wang, Yajing; Song, Qilin; Wang, Ben; Lin, Peng; Shi, Tingting; Liu, Xiaolin; Lin, Jia

doi:10.1016/j.commatsci.2022.111998

Cited by 5 publications

(3 citation statements)

References 28 publications

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“…, and E (CsBr) are the total energies of C n CsPbBr, C n Br, PbBr 2 , and CsBr, respectively, while V is the corresponding unit cell volume. 26,27 Differential Charge Density Calculation. The differential charge density of C n CsPbBr can be evaluated using eq 2:…”

Section: ■ Computational Methodsmentioning

confidence: 99%

“…The formation energy was calculated using eq : Δ E = d E d V = [ E ( C n CsPbBr ) − 2 E ( C n Br ) − E ( CsBr ) − 2 E ( PbBr 2 ) ] V wherein E (C n CsPbB r ) , E (C n Br) , E (PbBr 2 ) , and E (CsBr) are the total energies of C n CsPbBr, C n Br, PbBr 2 , and CsBr, respectively, while V is the corresponding unit cell volume. , …”

Section: Methodsmentioning

confidence: 99%

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Influence of Different Length Alkyl Ammonium Chains on the Optoelectronic Properties of Two-Dimensional A′₂CsPb₂Br₇ Perovskites

Yao

Song

et al. 2023

ACS Appl. Electron. Mater.

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Two-dimensional (2D) layered organic−inorganic halide perovskites have received increasing research attention because their multiple chemical components impart them with tunable photophysical characteristics. In this study, the influence of organic alkyl ammonium chains on the electronic structures and optical properties of hybrid 2D Ruddlesden−Popper (RP) phase layered halide perovskites A′ 2 Cs m−1 Pb m Br 3m+1 (m = 2) were investigated using first-principles calculations, wherein A′ (A′ = C 4 H 9 NH 3 (including n-butylamine (CH 3 (CH 2 ) 3 NH 3 , BA), isobutylamine ((CH 3 ) 2 CHCH 2 NH 3 , iBA)), C 6 H 13 NH 3 , C 8 H 17 NH 3 , C 10 H 21 NH 3 , and C 12 H 25 NH 3 ) denotes the long alkyl ammonium chain, and m represents the number of inorganic perovskite layers between the long organic chains. The tunable anisotropic structures, electronic structures, transition dipole moments (TDM), and optical properties of these layered halide perovskites were computed, and the obtained results indicated that the in-plane structural distortion caused by the variation in the length of the organic chain led to changes in the band gap. The reduced in-plane structural distortion in these perovskites favors the stronger degeneracy between the top PbBr 2 layer and the bottom PbBr 2 layer, and is responsible for the reduced band gap. Moreover, these 2D layered halide perovskites with a large degree of structural distortion in the [PbBr 6 ] 4− octahedra exhibited a small TDM value.

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Section: ■ Computational Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Influence of Different Length Alkyl Ammonium Chains on the Optoelectronic Properties of Two-Dimensional A′₂CsPb₂Br₇ Perovskites

Yao

Song

et al. 2023

ACS Appl. Electron. Mater.

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“…Further, the combination of magnetism and morphology, and the combination of inherent magnetism and applied magnetic field, can enhance the corrosion protection ability of materials. , In addition to the advantages of adjustable morphology, variable energy band, and mixed valence, the interesting and diverse crystal structures of solid solution materials are also an important breakthrough point for material functionalization. Among many inorganic functional materials, the RP (Ruddlesden–Popper) perovskite-like compound consists of a conductive perovskite layer (ABO 3 ) and an insulating rock salt layer (AO) alternately along the c -axis of the crystal, which can be expressed as A n +1 B n O 3 n +1 ( n ≥ 1), with rare earth or alkaline earth metal ions at the A-site and transition metal ions at the B-site . The oxygen atoms in the BO 2 layer form an oxygen chain along the c -axis and coordinate with the upper and lower two transition metal atoms at the same time, forming a special B–O–B bond.…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Mechanism of Co²⁺/Sr²⁺ Codoped Magnetic Lanthanum Cuprate with Excellent Corrosion Resistance

Tian,

Chen,

Liu

et al. 2023

ACS Appl. Mater. Interfaces

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The special structure of perovskite-like compounds allows the existence of some open spaces in the crystals that play an important role in their crystal function enhancement and can accommodate active oxygen, which helps to solve some problems in the field of corrosion prevention. The magnetic lanthanum cuprate was obtained through the doping of Co2+ and Sr2+, and compared with La2CuO4 and epoxy resin, its corrosion resistance was improved by 215.2 and 566.7%, respectively. The micromagnetic field in the crystal interfered with the state of motion of the electrons and prolonged their transport path. High concentration doping and substitution of unequal states led to the formation of oxygen vacancy defects, which could trap active oxygen molecules and inhibit cathodic corrosion reactions. The unique alternating interlayer structure of perovskite-like compounds was conducive to the release of Cu2+, thus forming a more stable passivator on the surface of the coating. La1.96Sr0.04Cu0.98Co0.02O4 had both magnetic properties and structural advantages, which enhanced the shielding property of epoxy resin and expanded the application of perovskite-like compounds in the field of corrosion prevention.

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Optical bandgap anomaly with tuning dimensionality in germanium perovskites: Interplay between quantum confinement and lone pair expression

Li,

Tao,

Jiang

et al. 2024

Chem

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Layer-dependent structure-optoelectronic property relationships for two-dimensional ruddlesden-popper phase (BA)2Csn−1PbnBr3n+1 perovskites

Cited by 5 publications

References 28 publications

Influence of Different Length Alkyl Ammonium Chains on the Optoelectronic Properties of Two-Dimensional A′₂CsPb₂Br₇ Perovskites

Influence of Different Length Alkyl Ammonium Chains on the Optoelectronic Properties of Two-Dimensional A′₂CsPb₂Br₇ Perovskites

Synthesis and Mechanism of Co²⁺/Sr²⁺ Codoped Magnetic Lanthanum Cuprate with Excellent Corrosion Resistance

Optical bandgap anomaly with tuning dimensionality in germanium perovskites: Interplay between quantum confinement and lone pair expression

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Layer-dependent structure-optoelectronic property relationships for two-dimensional ruddlesden-popper phase (BA)2Csn−1PbnBr3n+1 perovskites

Cited by 5 publications

References 28 publications

Influence of Different Length Alkyl Ammonium Chains on the Optoelectronic Properties of Two-Dimensional A′2CsPb2Br7 Perovskites

Influence of Different Length Alkyl Ammonium Chains on the Optoelectronic Properties of Two-Dimensional A′2CsPb2Br7 Perovskites

Synthesis and Mechanism of Co2+/Sr2+ Codoped Magnetic Lanthanum Cuprate with Excellent Corrosion Resistance

Optical bandgap anomaly with tuning dimensionality in germanium perovskites: Interplay between quantum confinement and lone pair expression

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Product

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About

Influence of Different Length Alkyl Ammonium Chains on the Optoelectronic Properties of Two-Dimensional A′₂CsPb₂Br₇ Perovskites

Influence of Different Length Alkyl Ammonium Chains on the Optoelectronic Properties of Two-Dimensional A′₂CsPb₂Br₇ Perovskites

Synthesis and Mechanism of Co²⁺/Sr²⁺ Codoped Magnetic Lanthanum Cuprate with Excellent Corrosion Resistance