First-principles study on the electronic and optical properties of the orthorhombic CsPbBr3 and CsPbI3 with Cmcm space group

Zhao, Xian‐Hao; Tang, Tianyu; Quan, Xie; Gao, Lei; Lu, Limin; Tang, Yan-Lin

doi:10.1039/d1nj02216d

Cited by 18 publications

(14 citation statements)

References 43 publications

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“…Meanwhile, we believe that such a small alteration of the composition does not change the band gap value of the studied Cd-doped perovskite significantly. As expected, the crystal lattice for the latter is more compact as compared to that of the former: a = 29 exchange-correlation potential 30 without spin−orbit coupling (SOC). This happens because generalized gradient approximation level calculations often underestimate the band gap values of materials 31−33 and the SOC effect can significantly lower the calculated band gap values of Pb-based halide perovskites.…”

Section: ■ Introductionmentioning

confidence: 53%

Blue-Emitting Cs(Pb,Cd)Br₃ Nanocrystals Resistant to Electric Field-Induced Ion Segregation

Anoshkin,

Sapozhnikova,

Feng

et al. 2024

ACS Appl. Mater. Interfaces

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High-performance solution-processed perovskite light-emitting diodes (PeLEDs) have emerged as a good alternative to the well-established technology of epitaxially grown A III B V semiconductor alloys. Colloidal cesium lead halide perovskite nanocrystals (CsPbX 3 NCs) exhibit room-temperature excitonic emission that can be spectrally tuned across the entire visible range by varying the content of different halogens at the X-site. Therefore, they present a promising platform for full color display manufacturing. Engineering of highly efficient PeLEDs based on bromide and iodide perovskite NCs emitting green and red light, respectively, does not face major challenges except low operational stability of the devices. Meanwhile, mixed-halide counterparts demonstrating blue luminescence suffer from the electric fieldinduced phase separation (ion segregation) phenomenon described by the rearrangement (demixing) of mobile halide ions in the crystal lattice. This phenomenon results in an undesirable temporal redshift of the electroluminescence spectrum. However, to realize spectral tuning and, at the same time, address the issue of ion segregation less mobile Cd 2+ ion could be introduced in the lattice at Pb 2+ -site that leads to the band gap opening. Herein, we report an original synthesis of CsPb 0.88 Cd 0.12 Br 3 perovskite NCs and study their structural and optical properties, in particular electroluminescence. Multilayer PeLEDs based on the obtained NCs exhibit single-peak emission centered at 485 nm along with no noticeable change in the spectral line shape for 30 min which is a significant improvement of the device performance.

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Section: ■ Introductionmentioning

confidence: 53%

Blue-Emitting Cs(Pb,Cd)Br₃ Nanocrystals Resistant to Electric Field-Induced Ion Segregation

Anoshkin,

Sapozhnikova,

Feng

et al. 2024

ACS Appl. Mater. Interfaces

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“…Based on the Materials Studio 2018 software package, the energy band structures and electronic DOS (Figure 2 and 3) of these five all-inorganic crystal materials were calculated using the generalized gradient approximation with Perdew-Burke-Ernzerhof correlation (GGA-PBE) functional method. [31][32][33] In order to achieve a good balance between calculation accuracy and calculation efficiency, the original cell is used in all cell calculations. The energy band structure uses a series of lines in the reciprocal space to represent the possible energy levels of all electronic states.…”

Section: Resultsmentioning

confidence: 99%

“…This phenomenon occurs because in materials with a larger band gap, there is insufficient energy to facilitate the electron transition, leading to a more challenging electron leap and consequently, a reduced absorption of photons within the material. [31] In the aforementioned, we calculate and analyze the electronic structure of CsPbBr x I 3Àx (0 ≤ x ≤ 3) perovskite materials. In addition to the unique electronic structure, these materials also have excellent optical properties in the visible light range.…”

Section: Resultsmentioning

confidence: 99%

Multiscale Simulations Facilitate the Design of High‐Performance Perovskite Solar Cells

Yu,

Wang,

Attique

et al. 2024

Solar RRL

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: Organic‐inorganic hybrid perovskite solar cells (PSCs) have swiftly emerged as a prominent contender in the photovoltaic industry, owing to their unparalleled optoelectronic capabilities. Nevertheless, the commercial viability of organic‐inorganic hybrid PSCs is significantly hindered by their limited hygrothermal stability. Therefore, based on multiscale simulation technology, we systematically investigated the microscopic properties of CsPbBrxI3‐x (0 ≤ × ≤ 3) perovskite materials and the corresponding photovoltaic device performance. Multiscale simulation technology is numerical simulation method that combines the density functional theory (DFT) with finite element method (FEM). We first use DFT to study the energy band structure, density of states, and optoelectronic parameters of CsPbBrxI3‐x (0 ≤ × ≤ 3). Then, we use FEM to study the optical properties of all‐inorganic PSCs based on the results of DFT simulation. Finally, the bulk defect concentration (Nt) of the perovskite material, and the defect concentration between the perovskite and the charge transport layer on the photovoltaic performance of the device were calculated and analyzed using CsPbI3 PSCs as an example. We finally designed the CsPbI3 all‐inorganic PSCs with a theoretical efficiency of 22.65%. Our theoretical simulation methods and corresponding results present a groundbreaking approach to crafting highly efficient and exceptionally stable all‐inorganic PSCs.This article is protected by copyright. All rights reserved.

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“…When the active layer material of PSCs is exposed to light, electron-hole pairs are generated, and electrons migrate to ETL and holes to HTL. [43,44] Figure 8 is mainly based on the energy band theory, and the energy band structure and electronic DOSs of CsPbBr 3 and HTL materials (NiO x ) are calculated and analyzed. First, we optimized the crystal structure of CsPbBr 3 and calculated its band structure and DOSs based on the optimized crystal structure.…”

Section: Resultsmentioning

confidence: 99%

High‐Performance Perovskite Solar Cells via Simulation Interactive Technology

Wang

Attique

et al. 2022

Solar RRL

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CsPbBr3 film possesses high stability and easy manufacturing characteristics, rendering it attractive for applications in perovskite solar cells (PSCs). However, optical loss and energy level matching of different material layers are still the major factors, limiting the performance of PSCs. Herein, the finite element method (FEM) and density functional theory (DFT) calculations composed of simulation interaction technology are used to study the effects of different electron transport layer and hole transport layer materials on the optical performance of different PSC configurations. The effect of the charge transport layer (CTL) material and CsPbBr3 on the energy level matching and charge transport of the device is explained. The FEM simulation results show that inorganic CTL materials produce less parasitic absorption than the organic materials. The DFT calculation results give the microscopic design rules of the CTL material. In addition, PSCs with a light‐trapping structure are designed, which effectively suppressed surface reflection. Finally, through the screening of CTL materials and the design of advanced light‐trapping structures, the photocurrent of PSCs is increased by 69.8% (from 5.30 to 9.00 mA cm−2). This work provides a novel model for the screening of CTL materials for inorganic PSCs.

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First-principles study on the electronic and optical properties of the orthorhombic CsPbBr₃ and CsPbI₃ with Cmcm space group

Abstract: The cesium lead halide perovskites are regarded as effective candidates for light-absorbing materials in solar cells, which have shown excellent performances in experiments such as promising energy conversion efficiency. In...

Cited by 18 publications

References 43 publications

Blue-Emitting Cs(Pb,Cd)Br₃ Nanocrystals Resistant to Electric Field-Induced Ion Segregation

Blue-Emitting Cs(Pb,Cd)Br₃ Nanocrystals Resistant to Electric Field-Induced Ion Segregation

Multiscale Simulations Facilitate the Design of High‐Performance Perovskite Solar Cells

High‐Performance Perovskite Solar Cells via Simulation Interactive Technology

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First-principles study on the electronic and optical properties of the orthorhombic CsPbBr3 and CsPbI3 with Cmcm space group

Abstract: The cesium lead halide perovskites are regarded as effective candidates for light-absorbing materials in solar cells, which have shown excellent performances in experiments such as promising energy conversion efficiency. In...

Cited by 18 publications

References 43 publications

Blue-Emitting Cs(Pb,Cd)Br3 Nanocrystals Resistant to Electric Field-Induced Ion Segregation

Blue-Emitting Cs(Pb,Cd)Br3 Nanocrystals Resistant to Electric Field-Induced Ion Segregation

Multiscale Simulations Facilitate the Design of High‐Performance Perovskite Solar Cells

High‐Performance Perovskite Solar Cells via Simulation Interactive Technology

Contact Info

Product

Resources

About

First-principles study on the electronic and optical properties of the orthorhombic CsPbBr₃ and CsPbI₃ with Cmcm space group

Blue-Emitting Cs(Pb,Cd)Br₃ Nanocrystals Resistant to Electric Field-Induced Ion Segregation

Blue-Emitting Cs(Pb,Cd)Br₃ Nanocrystals Resistant to Electric Field-Induced Ion Segregation