Adsorption of NOx (x = 1, 2) Molecules on the CoFeMnSi(001) Surface: First-Principles Insights

Mushtaq, Muhammad; Algethami, Norah; Khan, M.A.; Ayesh, Ahmad I.; Mateen, Muhammad; Laref, A.; Abdelmohsen, Shaimaa A. M.; Hossain, Md. Forhad

doi:10.1021/acsomega.3c00569

Cited by 7 publications

(3 citation statements)

References 21 publications

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“…Examining a material’s physical characteristics can assist us in comprehending the condition of a material system and reveal potential applications for a substance. − For the analysis of the optical and electronic contribution of various elements in a perovskite solar absorber material, various optical and electronic properties such as band gap and band structure, density of states (DOS), and charge density distribution are essential to explore. Nowadays, scientists use the DFT technique to conduct a theoretical investigation of the physical characteristics of relevant materials. − However, a few experimental and theoretical works have been found on the titled perovskite. − This compound was successfully prepared by López et al using a mechanochemical process in a N 2 atmosphere, which revealed a phase transformation from orthorhombic (S.G: Pbnm , #62) to cubic (S.G: Pm 3̅ m , #221) symmetry above room temperature. It is reported that the band gap of CsPbBr 3 is possible to tune by substituting iodine in place of bromine .…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2023

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

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Section: Introductionmentioning

confidence: 99%

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

et al. 2023

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“…The isotropic ion characteristic of Cs makes it a suitable option for materials sorting. We examine the band dispersion and bonding characteristics of the title substance, as well as its optical response qualities, based on the DFT calculations. − After that, SCAPS-1D computationally selected 49 different combinations of ETLs and HTLs to find the optimal combination for the Cs 3 Bi 2 I 9 absorber layer for the very first time. The main objective of this study was to identify ITO/ETL/Cs 3 Bi 2 I 9 /HTL/Au, a highly efficient solar cell combination, to reduce the time and money needed to fabricate experimentally a wide variety of solar cell combinations.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2023

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Cs 3 Bi 2 I 9 as a solar absorber material is a strong contender for lead-free perovskite solar cells (PSCs). The presence of bismuth (Bi) in Cs 3 Bi 2 I 9 leads to the origin of interesting optoelectronic properties along with a suitable optical band gap and high absorption coefficient. However, further analysis of the crystal structure, optical, and electronic properties of this material is required for efficient photovoltaic (PV) applications. The potential of Cs 3 Bi 2 I 9 perovskite as an absorber layer for solar cells (SCs) was first analyzed by performing density functional theory (DFT) calculations to observe its structural, optical, and electronic properties. Band structure reveals an indirect band gap (2.42 eV), and density of states (DOS) data show good conductivity primarily contributed by the 5p and 6s orbital electrons of I and Bi atoms. Strong electronic charge buildup is seen in the electronic charge density map surrounding the I atom, as well as the covalent bonds between the I and Bi atoms. The frequency-dependent dielectric function and absorption calculations reveal that Cs 3 Bi 2 I 9 might be a potential material in optoelectronic and photovoltaic systems. We also performed numerical simulations using the one-dimensional solar cell capacitance simulator (SCAPS-1D) for 49 different PSC configurations with Cs 3 Bi 2 I 9 absorber, electron transport layers (ETLs) comprising WS 2 , indium−gallium−zinc oxide (IGZO), SnO 2 , ZnO, C 60 , TiO 2 , and phenyl-C61-butyric acid methyl ester (PCBM), and hole transport layers (HTLs) like Cu 2 O, CuSCN, NiO, poly(3-hexylthiophene) (P3HT), poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS), Spiro-MeOTAD, and CuI. Simulation results reveal that the Cu 2 O HTL exhibited the best power conversion efficiency (PCE) for all of the ETLs. Of the 49 configurations, the six best configurations with the Cu 2 O HTL and different ETLs were analyzed to study the effect of absorber and ETL thickness, series and shunt resistances, operating temperature, capacitance, Mott−Schottky, generation, and recombination rate on the PV performance. Current−voltage (J−V) characteristics and quantum efficiency (QE) were computed for all of these configurations to understand the impact of the absorber, ETL, and HTL on the PV parameters. This comprehensive simulation study will assist researchers in the fabrication of cheap and efficient PSCs without lead and open new horizons in the field of solar technology.

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“…This study aims to optimize the performance parameter of PSCs with LNMO as an absorber layer, CuSCN, P3HT NiO, CuI, PEDOT:PSS, and CFTS as HTLs, PCBM, ZnO, C 60 , and WS 2 as ETLs, and the back metal contact as Au. Theoretical first-principle calculations within the DFT framework − are employed for a better understanding of the structural and bonding properties, semiconducting behavior (band structure and DOS), charge density, and optical properties of the LNMO absorber. The best-performed structures are discussed and evaluated through the influence of the variation of the absorber and ETL thickness on PV performance and the impact of series and shunt resistances on PV parameters.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2023

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

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Adsorption of NO_x (x = 1, 2) Molecules on the CoFeMnSi(001) Surface: First-Principles Insights

Cited by 7 publications

References 21 publications

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

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

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

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

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Adsorption of NOx (x = 1, 2) Molecules on the CoFeMnSi(001) Surface: First-Principles Insights

Cited by 7 publications

References 21 publications

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

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

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

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

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Adsorption of NO_x (x = 1, 2) Molecules on the CoFeMnSi(001) Surface: First-Principles Insights

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

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

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

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