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 25 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%

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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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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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Non‐Toxic and Stable Double Perovskite Solar Cells Based on Cs₂AgSbX₆ Light Harvester: First Principle Calculations‐Aided Theoretical Estimation

Alla,

Mishra,

Wakale

et al. 2023

Advcd Theory and Sims

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Owing to the low long‐term stability and high toxicity, high‐efficiency perovskite solar cells are yet to be commercialized. Therefore, it is imperative to find a reliable and environmentally benign alternative perovskite light harvester. Herein, the study presents a non‐toxic double perovskite light harvester based on Cs2AgSbX6 (where X = Cl, Br, and I) as a substitute, which can render both high efficiency and long‐term durability. The optoelectronic properties of the Cs2AgSbX6 double perovskite light harvesters are investigated with the Cambridge Serial Total Energy Package (CASTEP) software package that is committed to density functional theory (DFT). The bandgap (indirect) tunability of Cs2AgSbX6 double perovskite light harvesters and associated changes in the density of states (DOS) are explored. The obtained results are further loaded as input to the SCAPS‐1D software package to assess the potential of Cs2AgSbX6 double perovskite solar cells. With the FTO/AZnO/Cs2AgSbX6/MoO3/rear contact device structure, the thickness and bulk defect density of the Cs2AgSbX6 light harvester have superior control over the performance of the double perovskite solar cells. The highest theoretical efficiency of ≈29.9% is estimated for the Cs2AgSbI6 light harvester. Additionally, the effectiveness of several prospective back electrodes is examined.

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

Cited by 25 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

Mixed‐Halide Inorganic Perovskite Solar Cells: Opportunities and Challenges

Non‐Toxic and Stable Double Perovskite Solar Cells Based on Cs₂AgSbX₆ Light Harvester: First Principle Calculations‐Aided Theoretical Estimation

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

Cited by 25 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

Mixed‐Halide Inorganic Perovskite Solar Cells: Opportunities and Challenges

Non‐Toxic and Stable Double Perovskite Solar Cells Based on Cs2AgSbX6 Light Harvester: First Principle Calculations‐Aided Theoretical Estimation

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

Non‐Toxic and Stable Double Perovskite Solar Cells Based on Cs₂AgSbX₆ Light Harvester: First Principle Calculations‐Aided Theoretical Estimation