Impact of A-Cations Modified on the Structural, Electronic, Optical, Mechanical, and Solar Cell Performance of Inorganic Novel A₃NCl₃ (A = Ba, Sr, and Ca) Perovskites

Energy & Fuels, Journal Year: 2024, Volume and Issue: 38(9), P. 8199 - 8217

Published: April 15, 2024

Recently, lead-free halide perovskites have exhibited outstanding optical absorption, enhanced stability, tunable bandgap, high carrier mobility, nontoxicity, availability of raw materials, and low cost. In this research, A-cations modified the structural, electronic, optical, mechanical, solar cell performance inorganic novel A3NCl3 (A = Ba, Sr, Ca) perovskites, which were deeply investigated using DFT SCAPS-1D simulation software. Initially, we employed Perdew–Burke–Ernzerhof (PBE) hybrid functional (HSE) within quantum espresso theory framework. The electronic structures are utilized to analyze provide explanations for real imaginary portions dielectric function, absorption coefficient, energy loss function. After profound investigation, materials exhibit a semiconducting nature with direct bandgap mechanically stable. Phonon studies also confirmed stability perovskites. values found be 0.58(1.20), 1.258(1.75), 1.683(2.30) eV PBE(HSE), respectively, Ba3NCl3, Sr3NCl3, Ca3NCl3 absorbers, decreased as A-cation changed from Ba Sr Ca. Subsequently, all optimized applied proposed structure Al/FTO/SnS2/A3NCl3/Au analysis via SCAPS-1D. Additionally, analyzed effects varying absorber thickness, acceptor density, well bulk defect density on configuration's overall performance. We J–V QE characteristics. deep analysis, Al/FTO/SnS2/Ba3NCl3/Au has shown highest power conversion efficiency (PCE) 28.81% JSC 38.26 mA/cm2, FF 79.91%, VOC 0.94 V. Although PCE was at 18.11% 8.54% 16.79 7.04 86.44% 88.10%, 1.24 1.37 V Al/FTO/SnS2/Sr3NCl3/Au Al/FTO/SnS2/Ca3NCl3/Au structures, respectively. outcomes these simulations offer insightful information that will helpful in experimental construction effective A3NCl3-based perovskite cells.

Language: Английский

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A novel investigation into strain-induced changes in the physical properties and solar cell performances of lead-free Ca3NCl3 perovskite

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 180, P. 108580 - 108580

Published: May 30, 2024

Language: Английский

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Unveiling the Structural, Electronic, Optical, Mechanical, and Photovoltaic Properties of Lead-Free Inorganic New Ba₃MBr₃ (M = As, N, P, and Sb) Perovskites

Energy & Fuels, Journal Year: 2024, Volume and Issue: 38(8), P. 7260 - 7278

Published: March 28, 2024

Highly efficient, stable perovskite solar cells (PSCs) are investigated using barium (Ba)-based homologous series compound materials such as Ba3MBr3 (M = As, P, Sb, and N) absorbers due to their exceptional light-absorbing stability qualities. Despite achieving a power conversion efficiency (PCE) of approximately 25% with lead (Pb)-based perovskites, significant challenges persist absorbing efficacy environmental instability. Our study employs first-principles calculations (Density Functional Theory; DFT) SCAPS-1D simulation unveil the electronic, mechanical, optical, cell characteristics compounds. These compounds exhibit unique geometric structures, suitable band charge density distributions, partial states (PDOS), direct band-gaps ranging from 0.532 0.976 eV. Investigation into photoconversion in structures utilizing SnS2 electron transport layers (ETL) reveals peak PCE ≈29.8% Ba3PBr3-absorber heterostructure, VOC 0.720 V, JSC 49.50 mA cm–2, FF 83.30%, quantum (QE) ≥ 90% range 300–1200 nm AM1.5G spectra. The combined (DFT SCAPS-1D) studies provide detailed insights Ba-based perovskites necessary resources for fabricating high-efficiency, inorganic PSCs advanced photovoltaic technology.

Language: Английский

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Efficiency improvement of CsSnI3 based heterojunction solar cells with P3HT HTL: A numerical simulation approach

Materials Science and Engineering B, Journal Year: 2024, Volume and Issue: 307, P. 117524 - 117524

Published: June 22, 2024

Language: Английский

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Investigating the physical characteristics and photovoltaic performance of inorganic Ba3NCl3 perovskite utilizing DFT and SCAPS-1D simulations

Materials Science and Engineering B, Journal Year: 2024, Volume and Issue: 308, P. 117559 - 117559

Published: July 14, 2024

Language: Английский

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Introducing a sustainable strontium-based double perovskite solar cell exceeding 32% efficiency for advanced solar technology

Journal of Physics and Chemistry of Solids, Journal Year: 2025, Volume and Issue: unknown, P. 112582 - 112582

Published: Jan. 1, 2025

Language: Английский

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A novel design and optimization of Si based high performance double absorber heterojunction solar cell

Materials Science and Engineering B, Journal Year: 2024, Volume and Issue: 304, P. 117360 - 117360

Published: April 5, 2024

Language: Английский

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Efficiency enhancement above 31 % of Sb2Se3 solar cells with optimizing various BSF layer

Materials Science and Engineering B, Journal Year: 2024, Volume and Issue: 307, P. 117527 - 117527

Published: June 24, 2024

Language: Английский

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Examining anion influence on the physical properties and performance analysis of lead-free calcium-based Ca3NX3 (X=F, Cl, Br and I) perovskite

Materials Science and Engineering B, Journal Year: 2024, Volume and Issue: 310, P. 117674 - 117674

Published: Sept. 7, 2024

Language: Английский

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First-principles study on electronic, mechanical, and optical properties of pressure-induced vanadium-based perovskite KVO3

Physica B Condensed Matter, Journal Year: 2024, Volume and Issue: 681, P. 415785 - 415785

Published: Feb. 21, 2024

Language: Английский

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