First-principles calculations to investigate physical properties of single-cubic (Ba0.82K0.18)(Bi0.53Pb0.47)O3 novel perovskite superconductor

Rubel, M. H. K.; Mitro, S.K.; Hossain, M. Khalid; Hossain, Khandaker Monower; Rahaman, M. M.; Hossain, Jaker; Mondal, Bipanko Kumar; Akter, Azmery; Rahman, Md. Ferdous; Ahmed, Istiak; Islam, A. K. M. A.

doi:10.1016/j.mtcomm.2022.104302

Cited by 34 publications

(28 citation statements)

References 85 publications

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“…This covalent nature of Pb and I ions is used to create a weaker bond, whereas the ionic bond increases the bonding nature in the structural unit. In this structure, the covalent bond occurred due to the hybridization of Pb-5d and Cs-6 s states. , It is found that the charge distribution is almost spherical around the entire atoms, which is a signature of ionic bonding that can be compared with reported perovskites − as well. Furthermore, the electronic charge density maps along different crystal planes showed identical results, which is an indication of the isotropic behavior.…”

Section: Results and Discussionmentioning

confidence: 59%

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: 59%

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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“…This underestimation of the band gap, especially for semiconductor materials using local functions like GGA and LDA, are widespread 61 , 62 . The strong Coulomb correlation and electron–electron interaction of the material might affect the band gap of the semiconductor 63 – 65 . However, it is seen from the band diagram that the material using local functional (GGA) is a direct bandgap semiconductor, which is found at the R point in the Brillouin zone.…”

Section: Resultsmentioning

confidence: 99%

An extensive study on multiple ETL and HTL layers to design and simulation of high-performance lead-free CsSnCl3-based perovskite solar cells

Hossain

Toki

Kuddus

et al. 2023

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Cesium tin chloride (CsSnCl3) is a potential and competitive absorber material for lead-free perovskite solar cells (PSCs). The full potential of CsSnCl3 not yet been realized owing to the possible challenges of defect-free device fabrication, non-optimized alignment of the electron transport layer (ETL), hole transport layer (HTL), and the favorable device configuration. In this work, we proposed several CsSnCl3-based solar cell (SC) configurations using one dimensional solar cell capacitance simulator (SCAPS-1D) with different competent ETLs like indium–gallium–zinc–oxide (IGZO), tin-dioxide (SnO2), tungsten disulfide (WS2), ceric dioxide (CeO2), titanium dioxide (TiO2), zinc oxide (ZnO), C60, PCBM, and HTLs of cuprous oxide (Cu2O), cupric oxide (CuO), nickel oxide (NiO), vanadium oxide (V2O5), copper iodide (CuI), CuSCN, CuSbS2, Spiro MeOTAD, CBTS, CFTS, P3HT, PEDOT:PSS. Simulation results revealed that ZnO, TiO2, IGZO, WS2, PCBM, and C60 ETLs-based halide perovskites with ITO/ETLs/CsSnCl3/CBTS/Au heterostructure exhibited outstanding photoconversion efficiency retaining nearest photovoltaic parameters values among 96 different configurations. Further, for the six best-performing configurations, the effect of the CsSnCl3 absorber and ETL thickness, series and shunt resistance, working temperature, impact of capacitance, Mott–Schottky, generation and recombination rate, current–voltage properties, and quantum efficiency on performance were assessed. We found that ETLs like TiO2, ZnO, and IGZO, with CBTS HTL can act as outstanding materials for the fabrication of CsSnCl3-based high efficiency (η ≥ 22%) heterojunction SCs with ITO/ETL/CsSnCl3/CBTS/Au structure. The simulation results obtained by the SCAPS-1D for the best six CsSnCl3-perovskites SC configurations were compared by the wxAMPS (widget provided analysis of microelectronic and photonic structures) tool for further validation. Furthermore, the structural, optical and electronic properties along with electron charge density, and Fermi surface of the CsSnCl3 perovskite absorber layer were computed and analyzed using first-principle calculations based on density functional theory. Thus, this in-depth simulation paves a constructive research avenue to fabricate cost-effective, high-efficiency, and lead-free CsSnCl3 perovskite-based high-performance SCs for a lead-free green and pollution-free environment.

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“…To understand and give a clear explanation of the charge transformation and nature of bonding among constituent atoms of double perovskite Cs 2 AgBiI 6 , the study of charge density mapping is crucial. 54,55 The charge density mapping along the (111) crystallographic plane is illustrated in Fig. 2(c), in which the right scale shows the intensity of electron density (blue and red colors denote the highest and lowest intensity of electron density, respectively).…”

Section: Resultsmentioning

confidence: 99%

“…The electronic properties such as band gap and band structure, density of states (DOS), and charge density distribution are crucial for the investigation of the electronic contribution of different elements in perovskites and other structural compounds. 14,54,55 The state of a material system can be properly understood by exploring its physical properties. It can also identify a material's possible practical applications.…”

Section: Introductionmentioning

confidence: 99%

Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs₂BiAgI₆-based perovskite solar cells with different charge transport layers

et al. 2022

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First-principles calculations to investigate physical properties of single-cubic (Ba0.82K0.18)(Bi0.53Pb0.47)O3 novel perovskite superconductor

Cited by 34 publications

References 85 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

An extensive study on multiple ETL and HTL layers to design and simulation of high-performance lead-free CsSnCl3-based perovskite solar cells

Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs₂BiAgI₆-based perovskite solar cells with different charge transport layers

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First-principles calculations to investigate physical properties of single-cubic (Ba0.82K0.18)(Bi0.53Pb0.47)O3 novel perovskite superconductor

Cited by 34 publications

References 85 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

An extensive study on multiple ETL and HTL layers to design and simulation of high-performance lead-free CsSnCl3-based perovskite solar cells

Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs2BiAgI6-based perovskite solar cells with different charge transport layers

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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

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

Combined DFT, SCAPS-1D, and wxAMPS frameworks for design optimization of efficient Cs₂BiAgI₆-based perovskite solar cells with different charge transport layers