Numerical Analysis in DFT and SCAPS-1D on the Influence of Different Charge Transport Layers of CsPbBr₃ Perovskite Solar Cells

Energy & Fuels, Journal Year: 2023, Volume and Issue: 37(8), P. 6078 - 6098

Published: April 6, 2023

The power conversion efficiency (PCE) of cesium lead halide (CsPbX3, X = l, Br, and Cl)-based all-inorganic perovskite solar cells (PSCs) is still struggling to compete with conventional organic–inorganic perovskites. A combined material device-related analysis much needed understand the working principle explore potential CsPbX3-based PSCs. Therefore, here, density functional theory (DFT) SCAPS-1D-based studies were reported evaluate photovoltaic (PV) performance CsPbBr3-based DFT first applied assess extract structural optoelectronic properties (band structure, states, Fermi surface, absorption coefficient) considered absorber layer. calculated electronic band gap (Eg) CsPbBr3 was 1.793 eV, which matched well earlier computed theoretical value. Additionally, Pb 6p orbital contributed largely states (DOS), charge map showed that atom acquired majority charges. In order examine optical response CsPbBr3, characteristics correlated for its probable applications. surface computation multiband characters. Furthermore, look a suitable combination transport layer, total nine HTLs (Cu2O, CuSCN, P3HT, PEDOT:PSS, Spiro-MeOTAD, CuI, V2O5, CBTS, CFTS) six ETLs (TiO2, PCBM, ZnO, C60, IGZO, WS2) are used considering experimental Eg (2.3 eV). best 13.86% TiO2 CFTS in absorber. effects operating temperature, series shunt resistances, Mott–Schottky, capacitance, generation recombination rates, quantum efficiency, current–voltage also examined. resulting PV compared previously published data. Results this study will pave way development high-efficiency future.

Language: Английский

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Photovoltaic Performance Investigation of Cs₃Bi₂I₉-Based Perovskite Solar Cells with Various Charge Transport Channels Using DFT and SCAPS-1D Frameworks

Energy & Fuels, Journal Year: 2023, Volume and Issue: 37(10), P. 7380 - 7400

Published: May 5, 2023

Cs3Bi2I9 as a solar absorber material is strong contender for lead-free perovskite cells (PSCs). The presence of bismuth (Bi) in leads to the origin interesting optoelectronic properties along with suitable optical band gap and high absorption coefficient. However, further analysis crystal structure, optical, electronic this required efficient photovoltaic (PV) applications. potential an layer (SCs) was first analyzed by performing density functional theory (DFT) calculations observe its structural, properties. Band structure reveals indirect (2.42 eV), states (DOS) data show good conductivity primarily contributed 5p 6s orbital electrons I Bi atoms. Strong charge buildup seen map surrounding atom, well covalent bonds between frequency-dependent dielectric function reveal that might be systems. We also performed numerical simulations using one-dimensional cell capacitance simulator (SCAPS-1D) 49 different PSC configurations absorber, electron transport layers (ETLs) comprising WS2, indium–gallium–zinc oxide (IGZO), SnO2, ZnO, C60, TiO2, phenyl-C61-butyric acid methyl ester (PCBM), hole (HTLs) like Cu2O, CuSCN, NiO, poly(3-hexylthiophene) (P3HT), poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS), Spiro-MeOTAD, CuI. Simulation results Cu2O HTL exhibited best power conversion efficiency (PCE) all ETLs. Of configurations, six ETLs were study effect ETL thickness, series shunt resistances, operating temperature, capacitance, Mott–Schottky, generation, recombination rate on PV performance. Current–voltage (J–V) characteristics quantum (QE) computed these understand impact ETL, parameters. This comprehensive simulation will assist researchers fabrication cheap PSCs without lead open new horizons field technology.

Language: Английский

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Achieving above 24% efficiency with non-toxic CsSnI₃ perovskite solar cells by harnessing the potential of the absorber and charge transport layers

RSC Advances, Journal Year: 2023, Volume and Issue: 13(34), P. 23514 - 23537

Published: Jan. 1, 2023

Lead toxicity is a barrier to the widespread commercial manufacture of lead halide perovskites and their use in solar photovoltaic (PV) devices. Eco-friendly lead-free perovskite cells (PSCs) have been developed using certain unique non- or low-toxic materials. In this context, Sn-based identified as promising substitutes for Pb-based due similar characteristics. However, suffer from chemical instability, which affects performance PSCs. This study employs theoretical simulations identify ways improve efficiency The were conducted SCAPS-1D software, lead-free, non-toxic, inorganic absorber layer (PAL), i.e. CsSnI3 was used PSC design. properties hole transport (HTL) electron (ETL) tuned optimize device. Apart this, seven different combinations HTLs studied, best-performing combination found be ITO/PCBM/CsSnI3/CFTS/Se, achieved power conversion (PCE) 24.73%, an open-circuit voltage (VOC) 0.872 V, short-circuit current density (JSC) 33.99 mA cm-2 fill factor (FF) 83.46%. second highest PCE 18.41% by ITO/PCBM/CsSnI3/CuSCN/Se structure. addition optimizing structure PSC, also analyzes density-voltage (J-V) along with quantum (QE), well impact series resistance, shunt working temperature, on PV performance. results demonstrate potential optimized enhance standard Overall, provides important insights into development materials highlights PAL can base further research

Language: Английский

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Harnessing the potential of CsPbBr₃-based perovskite solar cells using efficient charge transport materials and global optimization

RSC Advances, Journal Year: 2023, Volume and Issue: 13(30), P. 21044 - 21062

Published: Jan. 1, 2023

Perovskite solar cells (PSCs) have become a possible alternative to traditional photovoltaic devices for their high performance, low cost, and ease of fabrication. Here in this study, the SCAPS-1D simulator numerically simulates optimizes CsPbBr

Language: Английский

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Optimization of the architecture of lead-free CsSnCl3-perovskite solar cells for enhancement of efficiency: A combination of SCAPS-1D and wxAMPS study

Materials Chemistry and Physics, Journal Year: 2023, Volume and Issue: 308, P. 128281 - 128281

Published: July 31, 2023

Language: Английский

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A comprehensive study of the optimization and comparison of cesium halide perovskite solar cells using ZnO and Cu₂FeSnS₄ as charge transport layers

New Journal of Chemistry, Journal Year: 2023, Volume and Issue: 47(18), P. 8602 - 8624

Published: Jan. 1, 2023

A comparative analysis along with the optimization of various parameters for 8 different Cs-halide perovskite absorber-based solar cells is performed using a SCAPS-1D simulator, where ZnO and CFTS are proposed as ETL HTL materials, respectively.

Language: Английский

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Design Insights into La₂NiMnO₆-Based Perovskite Solar Cells Employing Different Charge Transport Layers: DFT and SCAPS-1D Frameworks

Energy & Fuels, Journal Year: 2023, Volume and Issue: 37(17), P. 13377 - 13396

Published: Aug. 11, 2023

Nontoxic and inorganic lead-free double perovskite La2NiMnO6 (LNMO) has achieved tremendous attention as an absorber layer of a solar cell (SC) structure due to its outstanding optoelectronic properties support photovoltaic (PV) applications. In order check the feasibility LNMO potential SC material, structural, electronic, optical are computed within realm density functional theory (DFT). The energy band diagram confirms that is degenerate semiconductor with indirect gap (Eg) ∼0.58 eV. addition, states (DOS) implies d-orbital electron Mn Ni elements p-orbitals O contributed significantly electronic conductivity material. charge map Mulliken population analyses manifest robust accumulation around atom strong covalent bonding nature Ni–O Mn–O bonds, respectively. absorption peaks in infrared (20.0 eV), visible (2.6 near-ultra-violet (7 eV) regions reflect true PV Furthermore, SCAPS-1D simulation tool used investigate best-optimized transport (ETL)/LNMO/hole (HTL) configurations where PCBM, ZnO, C60, WS2 ETLs, while CuSCN, NiO, P3HT, PEDOT:PSS, CuSCN HTLs. WS2/LNMO/CFTS exhibited best power conversion efficiency (PCE) ∼20.18% among 24 different device combinations. four chosen for performance analysis through variation ETL thicknesses. impact series shunt resistances these structures investigated. For deeper insights, C–V plots, generation recombination rates, J–V curves, quantum plots analyzed investigated configurations.

Language: Английский

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Perovskite Solar Cells with Dual Light Absorber Layers for Performance Efficiency Exceeding 30%

Energy & Fuels, Journal Year: 2023, Volume and Issue: 37(14), P. 10631 - 10641

Published: July 3, 2023

The present work represents a comparative modeling and performance optimization of three device configurations: ITO/ZnO/Cs2BiAgI6/Spiro-OMeTAD/Au, ITO/ZnO/CIGS/Spiro-OMeTAD/Au, ITO/ZnO/Cs2BiAgI6/CIGS/Spiro-OMeTAD/Au. concern low light absorption by materials such as Cs2BiAgI6 CIGS limits its application absorber in photovoltaic devices. Nevertheless, the can be enhanced inclusion second active layer composed graded both Cs2BiAgI6/CIGS, which effectively boosts efficiency configuration. In this study, SCAPS-1D software was employed for analyzing proposed solar cell models. optimized output parameters achieved include JSC 31.89 mA/cm2, VOC 1.108 V, FF 85.01%, PCE 30.10%, approaches Shockley-Queisser limit.

Language: Английский

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Exploring the impact of strain on the electronic and optical properties of inorganic novel cubic perovskite Sr₃PI₃

Physica Scripta, Journal Year: 2023, Volume and Issue: 98(11), P. 115105 - 115105

Published: Sept. 25, 2023

Abstract Inorganic perovskite materials have drawn great attention in the realm of solar technology because their remarkable structural, electronic, and optical properties. Herein, we investigated strain-modulated electronic properties Sr 3 PI , utilizing first-principles density-functional theory (FP-DFT) detail. The SOC effect has been included computation to provide an accurate estimation band structure. At its Г(gamma)-point, planar molecule exhibits a direct bandgap 1.258 eV (PBE). application spin-orbit coupling (SOC) relativistic causes decrease 1.242 eV. Under compressive strain, structure tends decrease, whereas, under tensile it increase. Due properties, this material strong absorption capabilities visible area, as evidenced by parameters including dielectric function, coefficient, electron loss function. increase or strain also red-shift blue-shift behavior photon energy spectrum function coefficient. Finally, photovoltaic (PV) performance novel absorber-based cell structures with SnS 2 Electron Transport Layer (ETL) was systematically at varying layer thicknesses using SCAPS-1D simulator. maximum power conversion efficiency (PCE) 28.15% J SC 34.65 mA cm −2 FF 87.30%, V OC 0.92 found for proposed Therefore, strain-dependent studied here would facilitate future use design cells optoelectronics.

Language: Английский

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Unraveling the strain-induced and spin–orbit coupling effect of novel inorganic halide perovskites of Ca3AsI3 using DFT

AIP Advances, Journal Year: 2023, Volume and Issue: 13(8)

Published: Aug. 1, 2023

Recently, inorganic perovskite materials have been attracting increasing attention owing to their exceptional structural, electronic, and optical characteristics in photovoltaic technology. Ca3AsI3 is a semiconductor material that shares similarities with the group of metal halide perovskites. possesses crystal structure cubic, which classified under space Pm-3m (no. 221). Our research aims analyze how electronic properties are influenced by spin–orbit coupling (SOC) strain using first-principles density-functional theory. The has an band direct bandgap roughly 1.58 eV at Γ(gamma)-point. However, when SOC relativistic effect introduced, this value decreases around 1.27 eV. As level compressive increased, becomes narrower, whereas tensile strain, wider. It observed through analysis dielectric functions, absorption coefficient, electron loss function these give ability effectively absorb visible light. According study, constant peaks shift toward lower photon energy (redshift) as increases. On other hand, subjected increased tendency higher (blueshift), per same study. Modifying gap perovskites suit optoelectronic solar cell needs could be achieved techniques involving applying strain. These approaches potential enable utilization such applications future.

Language: Английский

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