Structural, electronic and optoelectronic properties of asymmetric organic ligands in Dion-Jacobson phase perovskites

Zhang, Xiaoxiao; Xu, Ling; Chen, Mingyu; Kang, Yunxin; Lei, Jiayi; Wu, Qingyu; Sun, Chengshuai; Lin, Zhonghai; Wang, Pingjian; Yang, Zhi

doi:10.1016/j.ssc.2022.114761

Cited by 6 publications

(4 citation statements)

References 49 publications

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“…[ 25 ] An appropriate bandgap ( E g ) is necessary to absorb photons in the solar spectrum. [ 34 ] To investigate the electronic properties of CsPbBr 3 with different layer numbers better, the values of bandgap obtained by DFT, DFT with SOC, and GW approximation are listed in Table 1. Due to SOC effect, the values of bandgap obtained by DFT are larger than ones obtained by DFT with SOC.…”

Section: Resultsmentioning

confidence: 99%

Investigation of Excitons Properties in Atomically Thin CsPbBr₃ Perovskite Film

Wang

Zhang

et al. 2023

Physica Status Solidi (b)

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CsPbX3 inorganic perovskites have gained widespread attention due to the excellent stability and interesting properties. This article focuses on the exciton properties of CsPbBr3 with different layer numbers. The electronic and optical properties are also investigated. The distribution of excitons (electrons and holes) is closely related to the density of states near the bottom of the conduction band and the top of valence band. Based on potential analysis, it is found that the excitons are affected by the bromine atoms. With increasing thickness, the bandgap decreases and the absorption spectrum that appears obviously in the bandgap moves to lower energy, the maximum binding energy of bright excitons becomes smaller, and the corresponding Bohr radius becomes larger. These results provide a theoretical basis for the theoretical and experimental studies of CsPbBr3 and provide some guidance for the design of optoelectronic devices.

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Section: Resultsmentioning

confidence: 99%

Investigation of Excitons Properties in Atomically Thin CsPbBr₃ Perovskite Film

Wang

Zhang

et al. 2023

Physica Status Solidi (b)

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“…This results in increased stability as well as improved charge carrier transport in the (N-MPDA) [PbBr 4 ] single crystal. [48,49] Besides, the optical properties are determined by the (MX 6 ) 4− an octahedral arrangement in the inorganic layers. The single spacer dication + H 3 N-R-NH 3 + layer allows stiffer interlayer packing, which allows for less distortion, better alignment, and less displacement of the octahedral [MX 6 ] 4− inorganic framework compare with RP-phase perovskite with dual spacer layers.…”

Section: Resultsmentioning

confidence: 99%

“…[ 48 ] According to the DFT study, the degree of asymmetry of the organic spacer has a strong influence on the electronic and optoelectronic properties. [ 49 ] The asymmetric diammonium dication of the N‐MPDA spacer makes strong bonding between a spacer and the adjacent inorganic layers in the self‐assembled 2D perovskite architecture compared to the 2D RP phase perovskites. This results in increased stability as well as improved charge carrier transport in the (N‐MPDA)[PbBr 4 ] single crystal.…”

Section: Resultsmentioning

confidence: 99%

High‐Performance Photodetector and Angular‐Dependent Random Lasing from Long‐Chain Organic Diammonium Sandwiched 2D Hybrid Perovskite Non‐Linear Optical Single Crystal

Ulaganathan

Roy

Mhatre

et al. 2023

Adv Funct Materials

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3D organic-inorganic metal halide perovskites are excellent materials for optoelectronic applications due to their exceptional properties, solution processability, and cost-effectiveness. However, the lack of environmental stability highly restricts them from practical applications. Herein, a stable centimeter-long 2D hybrid perovskite (N-MPDA)[PbBr 4 ] single crystal using divalent N1-methylpropane-1,3-diammonium (N-MPDA) cation as an organic spacer, is reported. The as-grown single crystal exhibits stable optoelectronic performance, low threshold random lasing, and multi-photon luminescence/ multi-harmonic generation. A photoconductive device fabricated using (N-MPDA)[PbBr 4 ] single crystal exhibits an excellent photoresponsivity (≈124 AW −1 at 405 nm) that is ≈4 orders of magnitudes higher than that of monovalent organic spacer-assisted 2D perovskites, such as (BA) 2 PbBr 4 and (PEA) 2 PbBr 4 , and large specific detectivity (≈10 12 Jones). As an optical gain media, the (N-MPDA)[PbBr 4 ] single crystal exhibits a low threshold random lasing (≈6.5 µJ cm −2 ) with angular dependent narrow linewidth (≈0.1 nm) and high-quality factor (Q ≈ 2673). Based on these results, the outstanding optoelectronic merits of (N-MPDA)[PbBr 4 ] single crystal will offer a highperformance device and act as a dynamic material to construct stable future electronics and optoelectronic-based applications.

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“…At the same time, Cs atoms have little influence on E g , and the probability of electron transition generated by optical excitation is very small. For many compounds ABX (B ¼ Pb, Sn; X ¼ Cl, Br, and I), monovalent cation A contributes less to the Fermi level, such as inorganic Cs [39][40][41] and organic MA, [32] PDA, [42] etc. However, the sand p-states of Cs atoms in the high energy level of the CB have hybridization contributions.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Structural, Electronic, and Optical Properties of Cs₂SnX₄ (X = Cl, Br, and I) Multilayers: A Density Functional Theory Study

Wang

Kang

et al. 2022

Physica Status Solidi (b)

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The Cs2SnX4 (X = Cl, Br, and I) halide perovskites are currently emerging as a new family of 2D materials and promising candidates for photovoltaic and optoelectronic devices. Herein, the structural, electronic, and optical properties of the Cs2SnX4 multilayers (Ms) with 1–3 layers are investigated by density functional theory (DFT). The structural properties show that the bond length variation of Cs2SnX4 is closely related to surface effects. The Cs2SnCl4 Ms have the lowest formation energies and the best stability, and the formation energies decrease and the stability improves when the number of layers increases. The electronic properties show that the direct‐bandgap semiconductor Cs2SnX4 Ms bandgap values (Cl: 1.513–1.188–0.932, Br: 1.342–1.015–0.862, I: 1.198–0.903–0.729) decrease with the change from 1 to 3 layers and from Cl to I. The p orbitals of X atoms and 5p orbitals of Sn atoms are mainly involved in conduction. The optical properties indicate that Cs2SnX4 Ms achieve coverage and adjustability in the near‐infrared and visible‐light ranges. The calculations provide a fundamental theoretical basis for the research and application of Cs2SnX4.

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Structural, electronic and optoelectronic properties of asymmetric organic ligands in Dion-Jacobson phase perovskites

Cited by 6 publications

References 49 publications

Investigation of Excitons Properties in Atomically Thin CsPbBr₃ Perovskite Film

Investigation of Excitons Properties in Atomically Thin CsPbBr₃ Perovskite Film

High‐Performance Photodetector and Angular‐Dependent Random Lasing from Long‐Chain Organic Diammonium Sandwiched 2D Hybrid Perovskite Non‐Linear Optical Single Crystal

Structural, Electronic, and Optical Properties of Cs₂SnX₄ (X = Cl, Br, and I) Multilayers: A Density Functional Theory Study

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Structural, electronic and optoelectronic properties of asymmetric organic ligands in Dion-Jacobson phase perovskites

Cited by 6 publications

References 49 publications

Investigation of Excitons Properties in Atomically Thin CsPbBr3 Perovskite Film

Investigation of Excitons Properties in Atomically Thin CsPbBr3 Perovskite Film

High‐Performance Photodetector and Angular‐Dependent Random Lasing from Long‐Chain Organic Diammonium Sandwiched 2D Hybrid Perovskite Non‐Linear Optical Single Crystal

Structural, Electronic, and Optical Properties of Cs2SnX4 (X = Cl, Br, and I) Multilayers: A Density Functional Theory Study

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Investigation of Excitons Properties in Atomically Thin CsPbBr₃ Perovskite Film

Investigation of Excitons Properties in Atomically Thin CsPbBr₃ Perovskite Film

Structural, Electronic, and Optical Properties of Cs₂SnX₄ (X = Cl, Br, and I) Multilayers: A Density Functional Theory Study