Structural, optical and electronic properties of CuO and Zn doped CuO: DFT based First-principles calculations

Nesa, Meherun; Momin, Md. Abdul; Sharmin, Mahfuza; Bhuiyan, A.H.

doi:10.1016/j.chemphys.2019.110536

Cited by 41 publications

(12 citation statements)

References 24 publications

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“…The photon energy with different frequencies is employed on Cu 3 N to obtain the transmittance plot, refractive index, dielectric function, and electrical conductivity. All these simulation plots are determined using the formalism developed by CASTEP. , …”

Section: Results and Discussionmentioning

confidence: 99%

Optical and Electronic Structural Properties of Cu₃N Thin Films: A First-Principles Study (LDA + U)

et al. 2020

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A comprehensive study on the electronic structure and optical properties of a Cu 3 N film is performed by the firstprinciples study using density functional theory. The Hubbard (U) term is added in the local density approximation approach for improvement of the theoretical band gap energy. The band structure of the Cu 3 N unit cell shows a strong hybridization of Cu 3d and N 2p orbitals in the near-valence band region (M) because of their antibonding states which are also observed by molecular orbitals (HOMO−LUMO). The conduction band is dominated by a very small amount of Cu 3p and N 2p orbitals. The density of states exhibits a negligible deformation in Cu−N bonding. The Cu 3 N thin film deposited by the DC magnetron-sputtering technique shows a polycrystalline structure with a nonstoichiometric Cu 3 N phase. The experimentally obtained optical band gap and refractive index of the Cu 3 N film are 1.44 eV and 2.14, respectively, which are comparable with those from the theoretical approximation.

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Section: Results and Discussionmentioning

confidence: 99%

Optical and Electronic Structural Properties of Cu₃N Thin Films: A First-Principles Study (LDA + U)

et al. 2020

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“…The electromagnetic radiation that hits the surface of a material can be transmitted, absorbed, or reflected; and the relative degree of these phenomena depends directly on the properties of the material. The optical properties can be obtained by calculating the frequency-dependent complex dielectric function (ε(ω)), which is formed by a real (ε 1 (ω)) and an imaginary part (ε 2 (ω)) as described in [55]. Moreover, the energy loss function, the adsorption (I), the reflectivity (R), the refractive index (N), and the conductivity (σ) were calculated for this work, as in [56].…”

Section: Theorymentioning

confidence: 99%

First-principles study of the effect of pressure on the physical properties of PbC

González

Antonio

Cervantes

et al. 2023

Mater. Res. Express

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Silicon carbide has been used as a cutting material and as a semiconductor in lighting and power electronics. Results from some studies, carried out on IV-IV group carbides like GeC and SnC, allow to identify potential technological applications of these carbides in extreme environments, opening the possibility to find new carbides for similar applications. For this work, the PbC was studied under hydrostatic pressure in the framework of the Density Functional Theory, obtaining relevant information on its structural, electronic, mechanical, vibrational, thermodynamical, and optical properties. The optimized lattice parameter and volume, and electronic bands structures type agree with the available theoretical data at zero GPa. The calculated enthalpy values show a phase transition, from the B3 structure (CsCl-type) to the B1 structure (rocksalt or NaCl-type), at 23.5 GPa. The PbC is energetically, mechanically, and dynamically stable for all the pressure values in the studied range; it is a metallic, anisotropic, and brittle material with paramagnetic ionic-covalent bonds and good hardness (the highest mechanical resistance was found above T=370 K). As the pressure increases, it was noted: (i) the increase of the electronic cloud around the C and Pb atoms, (ii) the DOS spread, (iii) the change to be a ductile material with a tendency to the metallic bonds and (iv) an increase of the hardness and the Young modulus, due to C 2p and Pb 6p-orbitals. Our results show that the PbC is a promising material for applications in the development of optical and optoelectronic devices, and to be used as a protective coating against the low frequencies in the UV and infrared and visible regions.

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“…In addition, Co 3 O 4 nanocube‐doped polyaniline nanocomposites have also been used for degradation of methyl orange (MO) in aqueous medium 50 . Recently, copper oxide nanoparticles (CuI/IIO) and their nanocomposites have received incredible importance in materials engineering due to their ease of preparation, versatile physicochemical properties, and impressively wide range of applications such as solar cells, photocatalysis, fuel cells, supercapacitors, gas sensors, bio‐medical, etc 51–53 . On the other hand, high surface area and porosity, low toxicity, and high compatibility for a variety of surface modifications have altogether standout the silica (SiO 2 ) nanoparticles to be an efficient supporting material for nanocomposites 54,55 .…”

Section: Introductionmentioning

confidence: 99%

“…50 Recently, copper oxide nanoparticles (CuI/IIO) and their nanocomposites have received incredible importance in materials engineering due to their ease of preparation, versatile physicochemical properties, and impressively wide range of applications such as solar cells, photocatalysis, fuel cells, supercapacitors, gas sensors, bio-medical, etc. [51][52][53] On the other hand, high surface area and porosity, low toxicity, and high compatibility for a variety of surface modifications have altogether standout the silica (SiO 2 ) nanoparticles to be an efficient supporting material for nanocomposites. 54,55 Generally, the incorporation of metal oxide nanoparticles into silica material manifests the incredible performance of the nanocomposite.…”

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confidence: 99%

CuO‐SiO₂ based nanocomposites: Synthesis, characterization, photocatalytic, antileishmanial, and antioxidant studies

Yaseen

Farooq

Khan

et al. 2022

J Chinese Chemical Soc

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The abatement of toxic pollutants and drug-resistant pathogens from water is one of the major environmental issues. In this work, we are reporting the preparation, detailed characterization and photocatalytic degradation, and biological activities of bimetallic oxides (CuO-SiO 2 ) nanocomposite. For this purpose, CuO, SiO 2 nanoparticles, and CuO-SiO 2 nanocomposites were successfully synthesized through sol-gel process. The nanoparticles and nanocomposite were prepared by taking the Cu(NO 3 ) 2 .3H 2 O as copper oxide precursor and TEOS as silica precursor using absolute ethanol and water as solvents The molar ratio of TEOS: Glycerol: H 2 O used was 1.5:1:6.6 respectively. The synthesized nanoparticles and nanocomposites were characterized by using Scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD) and Brunauer-Emmett-Teller (BET). The nanocomposites and individual nanoparticles were then applied as catalysts for their activities toward catalytic/ photocatalytic degradation of crystal violet (CV) dye in an aqueous medium.The degradation progress was monitored by UV-Visible spectroscopic analysis. It was found that CuO-SiO 2 nanocomposite shows good photocatalytic activities toward the removal of crystal violet dye as compared to the catalytic activities of its individual constitutes. The antileishmanial and antioxidant activities results indicate that synthesized materials have promising biological attributes.

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Structural, optical and electronic properties of CuO and Zn doped CuO: DFT based First-principles calculations

Cited by 41 publications

References 24 publications

Optical and Electronic Structural Properties of Cu₃N Thin Films: A First-Principles Study (LDA + U)

Optical and Electronic Structural Properties of Cu₃N Thin Films: A First-Principles Study (LDA + U)

First-principles study of the effect of pressure on the physical properties of PbC

CuO‐SiO₂ based nanocomposites: Synthesis, characterization, photocatalytic, antileishmanial, and antioxidant studies

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Structural, optical and electronic properties of CuO and Zn doped CuO: DFT based First-principles calculations

Cited by 41 publications

References 24 publications

Optical and Electronic Structural Properties of Cu3N Thin Films: A First-Principles Study (LDA + U)

Optical and Electronic Structural Properties of Cu3N Thin Films: A First-Principles Study (LDA + U)

First-principles study of the effect of pressure on the physical properties of PbC

CuO‐SiO2 based nanocomposites: Synthesis, characterization, photocatalytic, antileishmanial, and antioxidant studies

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Optical and Electronic Structural Properties of Cu₃N Thin Films: A First-Principles Study (LDA + U)

Optical and Electronic Structural Properties of Cu₃N Thin Films: A First-Principles Study (LDA + U)

CuO‐SiO₂ based nanocomposites: Synthesis, characterization, photocatalytic, antileishmanial, and antioxidant studies