Density functional study of structural, electronic and optical properties of bromine-doped CsPbI3 with the tetragonal symmetry

Lin, Zhonghai; Lei, Jiayi; Wang, Pingjian; Zhang, Xiaoxiao; Xu, Ling; Chen, Mingyu; Kang, Yunxin; Wei, Guangsheng

doi:10.1016/j.jallcom.2021.162165

Cited by 27 publications

(20 citation statements)

References 50 publications

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“…The computed frequency-dependent n and k spectra are displayed in Figure 2 b, where n (0) = 2.45 is seen for the CsPbI 3 solar absorber. 72 We notice that the refractive index increases with the increment in radiative light (2.08 eV), and the highest value of the refractive index was 2.98. Moreover, at 5.63 and 7.87 eV energies, the refractive indexes were 0.87 and 1.43, respectively, meaning that the refractive index varies with the external frequency, which is an indication of the photorefractive properties of CsPbI 3 .…”

Section: Results and Discussionmentioning

confidence: 75%

“…Thus, no wave propagated from this region. 72 Notably, the imaginary dielectric function, ε 2 (ω), attains zero in the ultraviolet spectrum at about 25 eV, which proves the transparent character and optically anisotropic nature of CsPbI 3 as well.…”

Section: Results and Discussionmentioning

confidence: 76%

“…Furthermore, few peaks with low intensity are found for it in the ultraviolet range owing to the interband transitions. We also noticed that the reflectivity declines with the increment in the energy band gap 72,76 in the material.…”

Section: Electron Charge Density Of the Cspbimentioning

confidence: 68%

“…It is seen that the main energy loss occurs in the ultraviolet region due to the higher photon energy than the band gap energy. 72 However, the relatively low values of ω p and L might originate from the semiconducting behavior and/or the bigger effective mass of the conduction electrons.…”

Section: Results and Discussionmentioning

confidence: 99%

“…74 Figure 2d reveals the α curve of CsPbI 3 that is involved with the optimal solar energy-altering efficiency and initiates at approximately 1.48 eV because of the semiconducting character along with the predicted band gap, as well as visualized from the band diagram. Commonly, it is observed that the peaks in the low energy infrared range originate from the intraband transition, 72 whereas the peaks in the exalted-frequency level of absorption and conductivity spectra are seen forasmuch as the interband transitional nature. It is seen that three main absorption peaks arise in the extent of 7 to 14 eV, which originate from the absorption of photons from the ultraviolet energy region.…”

Section: Electron Charge Density Of the Cspbimentioning

confidence: 99%

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Effect of Various Electron and Hole Transport Layers on the Performance of CsPbI₃-Based Perovskite Solar Cells: A Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks

et al. 2022

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CsPbI 3 has recently received tremendous attention as a possible absorber of perovskite solar cells (PSCs). However, CsPbI 3 -based PSCs have yet to achieve the high performance of the hybrid PSCs. In this work, we performed a density functional theory (DFT) study using the Cambridge Serial Total Energy Package (CASTEP) code for the cubic CsPbI 3 absorber to compare and evaluate its structural, electronic, and optical properties. The calculated electronic band gap ( E g ) using the GGA-PBE approach of CASTEP was 1.483 eV for this CsPbI 3 absorber. Moreover, the computed density of states (DOS) exhibited the dominant contribution from the Pb-5d orbital, and most charges also accumulated for the Pb atom as seen from the electronic charge density map. Fermi surface calculation showed multiband character, and optical properties were computed to investigate the optical response of CsPbI 3 . Furthermore, we used IGZO, SnO 2 , WS 2 , CeO 2 , PCBM, TiO 2 , ZnO, and C 60 as the electron transport layers (ETLs) and Cu 2 O, CuSCN, CuSbS 2 , Spiro-MeOTAD, V 2 O 5 , CBTS, CFTS, P3HT, PEDOT:PSS, NiO, CuO, and CuI as the hole transport layers (HTLs) to identify the best HTL/CsPbI 3 /ETL combinations using the SCAPS-1D solar cell simulation software. Among 96 device structures, the best-optimized device structure, ITO/TiO 2 /CsPbI 3 /CBTS/Au, was identified, which exhibited an efficiency of 17.9%. The effect of the absorber and ETL thickness, series resistance, shunt resistance, and operating temperature was also evaluated for the six best devices along with their corresponding generation rate, recombination rate, capacitance–voltage, current density–voltage, and quantum efficiency characteristics. The obtained results from SCAPS-1D were also compared with wxAMPS simulation results.

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Section: Results and Discussionmentioning

confidence: 75%

Section: Results and Discussionmentioning

confidence: 76%

Section: Electron Charge Density Of the Cspbimentioning

confidence: 68%

Section: Results and Discussionmentioning

confidence: 99%

Section: Electron Charge Density Of the Cspbimentioning

confidence: 99%

See 3 more Smart Citations

Effect of Various Electron and Hole Transport Layers on the Performance of CsPbI₃-Based Perovskite Solar Cells: A Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks

et al. 2022

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Light‐Driven Dynamic Defect‐Passivation for Efficient Inorganic Perovskite Solar Cells

Wang,

Chen,

Xie

et al. 2024

Adv Funct Materials

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Due to its soft lattice characteristics, all‐inorganic cesium lead halide (CsPbI3‐xBrx) perovskite is vulnerable to external environmental stress such as moisture, polar solvent, illumination. resulting in structural defects (VI, Ii, etc.) and ion mobility. However, most of the prior arts focus on short‐term and static passivation, which has a negligible effect on defects formed during solar cell operation. Herein, a photoisomerizable molecule, 1,3,3‐trimethylindolino‐8′‐methoxybenzopyrylospiran (OMe‐SP), exhibiting light‐driven pre‐isomeric (SP) and post‐isomeric (PMC) configurations, is employed as an interfacial protective layer on top of CsPbI3‐xBrx. The present strategy not only effectively suppresses migration of halogen ions, but also enables sustainable passivation of defects, thereby significantly reducing interfacial charge recombination and retarding perovskite degradation. Consequently, the OMe‐SP‐modified perovskite solar cells (PSCs) exhibit superior stability, maintaining 91% of their initial efficiency after aging 1032 h under maximum power point (MPP) tracking and continuous one sun illumination. Meanwhile, the OMe‐SP‐modified cell also achieves an impressive power conversion efficiency of 22.20%, which stands as the highest among all‐inorganic perovskite solar cells. Overall, the implementation of this robust strategy provides sustainable defect passivation and continuous suppression of ion migration for achieving both high PCE and stable inorganic perovskite.

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Mixed‐Halide Inorganic Perovskite Solar Cells: Opportunities and Challenges

Yang,

Wang,

Cai

et al. 2023

Advanced Optical Materials

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Recently, mixed‐halide inorganic CsPbI3−xBrx perovskite solar cells (PSCs) have had a rapid advancement, which offers balanced efficiency, stability, tunable bandgap, and potential for indoor photovoltaic applications. Despite these advantages, significant challenges remain in the phase segregation phenomena, trap state density, and absorption range limitations. This review presents an analysis of the crystal and electronic structure and optical properties of CsPbI3−xBrx, as well as an in‐depth look at high‐quality CsPbI3−xBrx film preparation, phase segregation inhibition potential solutions, and interface engineering, highlighting the critical role of interface modification in the performance of CsPbI3−xBrx PSCs. Furthermore, how CsPbI3−xBrx PSCs can be strong candidates for indoor photovoltaics because of their adjustable bandgap that enables them to better match the absorption range and notable strength stability is discussed. Finally, the review provides perspectives to address the development bottlenecks and inspires future research prospects concerning CsPbI3−xBrx PSCs.

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Density functional study of structural, electronic and optical properties of bromine-doped CsPbI3 with the tetragonal symmetry

Cited by 27 publications

References 50 publications

Effect of Various Electron and Hole Transport Layers on the Performance of CsPbI₃-Based Perovskite Solar Cells: A Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks

Effect of Various Electron and Hole Transport Layers on the Performance of CsPbI₃-Based Perovskite Solar Cells: A Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks

Light‐Driven Dynamic Defect‐Passivation for Efficient Inorganic Perovskite Solar Cells

Mixed‐Halide Inorganic Perovskite Solar Cells: Opportunities and Challenges

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Density functional study of structural, electronic and optical properties of bromine-doped CsPbI3 with the tetragonal symmetry

Cited by 27 publications

References 50 publications

Effect of Various Electron and Hole Transport Layers on the Performance of CsPbI3-Based Perovskite Solar Cells: A Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks

Effect of Various Electron and Hole Transport Layers on the Performance of CsPbI3-Based Perovskite Solar Cells: A Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks

Light‐Driven Dynamic Defect‐Passivation for Efficient Inorganic Perovskite Solar Cells

Mixed‐Halide Inorganic Perovskite Solar Cells: Opportunities and Challenges

Contact Info

Product

Resources

About

Effect of Various Electron and Hole Transport Layers on the Performance of CsPbI₃-Based Perovskite Solar Cells: A Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks

Effect of Various Electron and Hole Transport Layers on the Performance of CsPbI₃-Based Perovskite Solar Cells: A Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks