First principal calculations to investigate structural, electronic, optical, and magnetic properties of Fe3O4and Cd-doped Fe2O4

Jameel, Muhammad Hasnain; Ahmed, Siraj; Jiang, Zhenyi; Tahir, Muhammad Bilal; Akhtar, Muhammad Hamza; Saleem, Shahroz; Jabbar, Abdullah Hasan; Roslan, M. S.

doi:10.1016/j.cocom.2021.e00629

Cited by 26 publications

(9 citation statements)

References 20 publications

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“…Acoustic wave filters are one of the foremost applications of KNbO 3 for surfaces such as cell phones and television receivers etc [5]. The photo-refractive response of strontium niobate (Sr-KNbO 3 ) is another remarkable feature of solar cells [6]. Phase transition can occur in strontium niobate (Sr-KNbO 3 ) just like at high temperatures moreover has a paraelectric cubic symmetry.…”

Section: Introductionmentioning

confidence: 99%

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO₃ for perovskite solar cell applications: A DFT study

Jameel¹,

Rehman²,

Roslan³

et al. 2023

Phys. Scr.

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A First-principles study based on density functional theory was conducted to examine the different properties of pure and Sr-doped-KNbO3-perovskites materials such as structural, optical, and electronic properties. The current research was conducted by using CASTEP (Cambridge Serial Total Energy Package) code with USP (Ultra-soft Pseudo-potential) and PBE (Perdew Burke-Ernzerhof) exchange co-relational functional of GGA (Generalized Gradients Approximation). By using a generalized gradient approximation (GGA) and an ultra-soft pseudo potential. The Sr effect on structural, electronic, and optical properties of Sr-doped-KNbO3 was investigated using a generalized gradient approximation (GGA) and an ultra-soft pseudo-potential. The band gap of Sr-doped-KNbO3 was found to remarkably increased from 1.50 eV to 1.83 eV after the doping of Strontium (Sr) with various percentages (0%, 12.5%, 25%, 37.5%). Under the DFT study, strontium(Sr) is appropriate material for increasing the band gap of KNbO3. Owing to the difference in ionic radii of Mo and Sr volume of crystal cells also decreased from 82.68 to 42.89A3 after the doping of Strontium (Sr). The nature of the band gap was found indirect moreover band gap indicated that the material was a prominent semiconductor. A significant increment was found in the band gap and optical conductivity. After the substitution of strontium (Sr) impurities, the energy absorption peaks increased. It was also observed that after doping with Sr optical conductivity shifted toward larger energies because of the band gap. Sr-doped-KNbO3 has high optical conductivity, refractive index, and energy absorption making it an appropriate material for Perovskite solar cell applications.

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Section: Introductionmentioning

confidence: 99%

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO₃ for perovskite solar cell applications: A DFT study

Jameel¹,

Rehman²,

Roslan³

et al. 2023

Phys. Scr.

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“…All of the optical conductivity properties are the result of the interaction of valance electrons among core inner electrons of MoS 2 -doped-V 2 O 5 composite and waves (electromagnetic waves). All these properties are connected, and the complex dielectric function can be used which is given in [25,29,30]. εfalse(ωfalse)=false(ε1ωfalse)+iε2false(ωfalse).…”

Section: Resultsmentioning

confidence: 99%

Investigation of structural, electronic and optical properties of two-dimensional MoS ₂ -doped-V ₂ O ₅ composites for photocatalytic application: a density functional theory study

et al. 2023

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In the present research, the structural, electronic and optical properties of transition metal dichalcogenide-doped transition metal oxides MoS 2 -doped-V 2 O 5 with various doping concentrations ( x = 1–3%) of MoS 2 atoms are studied by using first principles calculation. The generalized gradient approximation Perdew–Burke–Ernzerhof simulation approach is used to investigate the energy bandgap ( E g ) of orthorhombic structures. We examined the energy bandgap ( E g ) decrement from 2.76 to 1.30 eV with various doping ( x = 1–3%) of molybdenum disulfide (MoS 2 ) atoms. The bandgap nature shows that the material is a well-known direct bandgap semiconductor. MoS 2 doping ( x = 1–3%) atoms in pentoxide (V 2 O 5 ) creates the extra gamma active states which contribute to the formation of conduction and valance bands. MoS 2 -doped-V 2 O 5 composite is a proficient photocatalyst, has a large surface area for absorption of light, decreases the electron-hole pairs recombination rate and increases the charge transport. A comprehensive study of optical conductivity reveals that strong peaks of MoS 2 -doped-V 2 O 5 increase in ultraviolet spectrum region with small shifts at larger energy bands through increment doping x = 1–3% atoms of MoS 2 . A significant decrement was found in the reflectivity due to the decrement in the bandgap with doping. The optical properties significantly increased by the decrement of bandgap ( E g ). Two-dimensional MoS 2 -doped-V 2 O 5 composite has high energy absorption, optical conductivity and refractive index, and is an appropriate material for photocatalytic applications.

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“…Sharma and colleagues used A. indica plant leaf extract as a reducing agent to create cerium dioxide (CeO 2 ) NPs with a green, high-yield, cost-effective method in thermal and photocatalytic processes. The elemental analysis and different characterization techniques were used to assess the composition and superficial characteristics of green-produced CeO 2 NPs (Table 7) [61,62]. Differential scanning calorimetry and thermogravimetry analyses was used to demonstrate the thermal catalytic activity of greenproduced CeO 2 NPs toward the breakdown of AP.…”

Section: Cerium Dioxide Npsmentioning

confidence: 99%

Azadirachta indica-based Green Fabrication of Metal Oxide Nanoparticles: A State-of-the-Art Review

Huma,

Arain,

Parvaiz

et al. 2024

Nano Biomedicine and Engineering

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The green synthesis of metal oxide nanoparticles (MONPs) using Azadirachta indica (neem) as a biogenic reducing and capping agent is discussed in this review. Neem eliminates the need for harmful chemicals and solvents that are typically used in standard synthesis procedures of MONPs. This review discusses the many ways, such as coprecipitation, hydrothermal, and microemulsion approaches, that neem leaf extract can be used to produce oxide NPs. This review focused on obtaining data from recent advances in synthesis, characterization and applications of biological synthesis techniques. The relative abundance of A. indica (neem) means this can be widely used for creating reductant and stabilizing agents needed for MONPs formation. Using plant biomolecules in MONPs increases their toxicity toward microorganisms, enabling them to resist degradation and prevent ecological pollution. The review explores the size, shape, and crystal structure of neem-based NPs, which have potential uses in areas including water purification, biological imaging, and catalysis. Overall, this review finds that A. indica is a promising substitute for conventional synthetic techniques in the green synthesis of metallic oxide NPs.

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First principal calculations to investigate structural, electronic, optical, and magnetic properties of Fe3O4and Cd-doped Fe2O4

Cited by 26 publications

References 20 publications

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO₃ for perovskite solar cell applications: A DFT study

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO₃ for perovskite solar cell applications: A DFT study

Investigation of structural, electronic and optical properties of two-dimensional MoS ₂ -doped-V ₂ O ₅ composites for photocatalytic application: a density functional theory study

Azadirachta indica-based Green Fabrication of Metal Oxide Nanoparticles: A State-of-the-Art Review

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First principal calculations to investigate structural, electronic, optical, and magnetic properties of Fe3O4and Cd-doped Fe2O4

Cited by 26 publications

References 20 publications

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO3 for perovskite solar cell applications: A DFT study

Investigation of structural, electronic and optical properties of two-dimensional MoS 2 -doped-V 2 O 5 composites for photocatalytic application: a density functional theory study

Azadirachta indica-based Green Fabrication of Metal Oxide Nanoparticles: A State-of-the-Art Review

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To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO₃ for perovskite solar cell applications: A DFT study

To investigate the structural, electronic, optical and magnetic properties of Sr-doped KNbO₃ for perovskite solar cell applications: A DFT study

Investigation of structural, electronic and optical properties of two-dimensional MoS ₂ -doped-V ₂ O ₅ composites for photocatalytic application: a density functional theory study