Theoretical and experimental investigation of the structural and magnetic properties of La2NiMnO6

Filho, J.B. de Azevedo; Souza, Raquel Franco de; Queiroz, J. C. A.; Costa, Thércio Henrique de Carvalho; Sena, Caio P.S.; Fonseca, Saulo Gregory Carneiro; Silva, Ademir O. da; Oliveira, José de

doi:10.1016/j.jmmm.2021.167770

Cited by 14 publications

(7 citation statements)

References 51 publications

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“…The crystalline structure investigation revealed that LNMO is monoclinic with a space group of P 2 1 / n and distortion in the Ni/Mn sublattice. The experimental findings, which imply a ferromagnetic ordering of the Ni 2+ –O–Mn 4+ phase and a spin coupling between the (3d 8 ) Ni 2+ and (3d 3 ) Mn 4+ , were corroborated by the theoretical modeling . As a result, it is anticipated that a number of physicochemical properties, including conductivity (ionic/electronic), ferroelectricity, massive magnetoresistance, piezoelectricity, and magnetoelectricity, and bonding properties by population analysis will be strongly influenced by the crystal symmetry and level of the order of A and/or B sites.…”

Section: Introductionmentioning

confidence: 64%

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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Section: Introductionmentioning

confidence: 64%

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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“…It is widely accepted that the physical properties are strongly influenced by B-site cation disordering, which has a strong correlation with the selection of synthesis routes [ 10 ]. Up to date, various synthetic methods have been developed to synthesize nanostructured LNMO materials, such as but not limited to the solid-state reaction method [ 3 , 10 , 32 , 33 , 34 ], sol-gel process [ 20 , 29 , 35 , 36 , 37 ], gel combustion method [ 38 , 39 ], co-precipitation method [ 40 , 41 ], Pechini method [ 9 , 15 ], molten salt method [ 42 , 43 , 44 ], ionic coordination reaction method [ 45 ], and hydrothermal method [ 46 , 47 ]. Despite the sol-gel process being commonly used in the literature for the synthesis of LNMO NPs, this technique often suffers from being out of control over morphology, and yields poorly-defined NPs.…”

Section: Introductionmentioning

confidence: 99%

Unraveling the Structural, Dielectric, Magnetic, and Optical Characteristics of Nanostructured La2NiMnO6 Double Perovskites

Tang

et al. 2022

Nanomaterials

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Double perovskite La2NiMnO6 (LNMO) nanoparticles and nanorods were synthesized via a hydrothermal process, where only aqueous inorganic solvents are used to regulate the microscopic morphology of the products without using any organic template. They crystallized in a monoclinic (P21/n) double perovskite crystal structure. The LNMO nanoparticles exhibited spherical morphology with an average particle size of 260 ± 60 nm, and the LNMO nanorods had diameters of 430 ± 120 nm and length about 2.05 ± 0.65 μm. Dual chemical oxidation states of the Ni and Mn ions were confirmed in the LNMO samples by X-ray photoelectron spectroscopy. Strong frequency dispersion dielectric behavior observed in the LNMO ceramics, is attributed to the space charge polarization and the oxygen vacancy induced dielectric relaxation. A ferroelectric—paraelectric phase transition appearing near 262 K (or 260 K) in the LNMO ceramics prepared from nanoparticles (or nanorods) was identified to be a second-order phase transition. The LNMO samples are ferromagnetic at 5 K but paramagnetic at 300 K. The LNMO nanoparticles had larger saturation magnetization (MS = 6.20 μB/f.u. @ 5 K) than the LNMO nanorods (MS = 5.68 μB/f.u.) due to a lower structural disorder in the LNMO nanorods. The semiconducting nature of the nanostructured LNMO with an optical band gap of 0.99 eV was revealed by the UV–visible absorption spectra. The present results enable the nanostructured LNMO to be a promising candidate for practical spintronic devices.

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“…In order to obtain La 2 NiMnO 6 , solid-phase synthesis is usually used. Depending on the conditions of the synthesis, La 2 NiMnO 6 may be formed as three different crystal structures -rhombohedric (R-3c), monoclinic (P2 1 /n) or orthorombic (Pbnm) [16,19,22,31]. In [31], it is noted that exactly the temperature mode of the synthesis defines the formation of one or other structure.…”

Section: Introductionmentioning

confidence: 99%

“…Depending on the conditions of the synthesis, La 2 NiMnO 6 may be formed as three different crystal structures -rhombohedric (R-3c), monoclinic (P2 1 /n) or orthorombic (Pbnm) [16,19,22,31]. In [31], it is noted that exactly the temperature mode of the synthesis defines the formation of one or other structure. However, the analysis of findings from a great number of researches published by now [13,16,19,22,28,[31][32][33][34][35] does not allow tracing clear correlation of La 2 NiMnO 6 structure with the temperature at which the compound was produced.…”

Section: Introductionmentioning

confidence: 99%

“…In [31], it is noted that exactly the temperature mode of the synthesis defines the formation of one or other structure. However, the analysis of findings from a great number of researches published by now [13,16,19,22,28,[31][32][33][34][35] does not allow tracing clear correlation of La 2 NiMnO 6 structure with the temperature at which the compound was produced.…”

Section: Introductionmentioning

confidence: 99%

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Formation of nanocrystalline particles on the basis of La2(Ni,Mn,Fe)2O6 variable composition phases having a structure of double perovskite under conditions of solution combustion

Averkiev¹,

Larina²,

Shevaleevskiy³

et al. 2022

Nanosystems: Phys. Chem. Math.

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Nanocrystalline particles on the basis of La 2 (Ni,Mn,Fe) 2 O 6 variable composition phases of a double perovskite structure have been produced by glycine-nitrate combustion. The size of crystallites grows from 5 to 45 nm with an increase in iron content of synthesized particles. It is demonstrated that iron unevenly builds into octahedral sites of nickel and manganese ions substituting mainly manganese ions. At the same time, the dependence of double perovskite unit cell volume on the iron ions concentration is well described by Retgers' law. KEYWORDS double perovskite, nanocrystals, solution combustion, photovoltaics. ACKNOWLEDGEMENTS The authors express their gratitude to V. V. Gusarov for the attention he paid to the work. X-ray diffraction and SEM was performed using the equipment of the Engineering Center of Saint Petersburg State Institute of Technology. This study was financially supported by the Russian Science Foundation (project no. 20-63-47016). FOR CITATION Averkiev D.D., Larina L.L., Shevaleevskiy O.I., Almjasheva O.V. Formation of nanocrystalline particles on the basis of La 2 (Ni,Mn,Fe) 2 O 6 variable composition phases having a structure of double perovskite under conditions of solution combustion.

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Theoretical and experimental investigation of the structural and magnetic properties of La2NiMnO6

Cited by 14 publications

References 51 publications

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

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

Unraveling the Structural, Dielectric, Magnetic, and Optical Characteristics of Nanostructured La2NiMnO6 Double Perovskites

Formation of nanocrystalline particles on the basis of La2(Ni,Mn,Fe)2O6 variable composition phases having a structure of double perovskite under conditions of solution combustion

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Theoretical and experimental investigation of the structural and magnetic properties of La2NiMnO6

Cited by 14 publications

References 51 publications

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

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

Unraveling the Structural, Dielectric, Magnetic, and Optical Characteristics of Nanostructured La2NiMnO6 Double Perovskites

Formation of nanocrystalline particles on the basis of La2(Ni,Mn,Fe)2O6 variable composition phases having a structure of double perovskite under conditions of solution combustion

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

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