First-principles calculations of rare earth (RE=Tm, Yb, Ce) doped ZnO: Structural, optoelectronic, magnetic, and electrical properties

Khuili, M.; Fazouan, N.; Makarim, Hassna Abou El; Atmani, El Houssine; P., D.; Houmad, M.

doi:10.1016/j.vacuum.2020.109603

Cited by 48 publications

(19 citation statements)

References 35 publications

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“…It was observed that the lattice parameters a and c increased with increasing Yb concentration, and consequently, the unit cell volume was increased. This result is consistent with another theoretical result (Khuili et al 2020), as well as the successful preparation in experimental results (Senol 2016). This can be due to the difference in ionic radius between Yb (0.87 A°) and Zn (0.74 A°), contributing to crystal lattice expanding due to the distortion of the crystal lattice, the increase in volume cell is due to the repulsion between Zn and Yb, which produces additional cell volume expansion.…”

Section: Structural Propertiessupporting

confidence: 93%

“…Given the large number of experimental studies on Yb-doped ZnO, there is still very limited theoretical research on the structural and optical properties of Yb-doped ZnO. For example, Khuili et al (Khuili et al 2020) reported a comparative study on of structural, optical and electrical properties of rare earth (Yb, Tm, Ce) doped ZnO nding that the band gap increased after doping and the Fermi level has been shifted to the conduction band, revealing n-type characters. In this regard, this study aims to develop a theoretical framework for understanding the effect of Yb concentration on the electronic structure, magnetic and optical properties of ZnO using the rst-principles density functional theory.…”

Section: Introductionmentioning

confidence: 99%

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Effect of Yb Concentration on the Structural, Magnetic and Optoelectronic Properties of Yb Doped ZnO: First Principles Calculation

Achehboune

Khenfouch

Boukhoubza

et al. 2021

Preprint

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Density functional theory-based investigation of the electronic, magnetic, and optical characteristics in pure and ytterbium (Yb) doped ZnO has been carried out by the plane-wave pseudopotential technique with generalized gradient approximation. The calculated lattice parameters and band gap of pure ZnO are in good agreement with the experimental results. The energy band-gap increases with the increase of Yb concentration. The Fermi level moves upward into the conduction band after doping with Yb, which shows the properties of an n-type se miconductor. New defects were created in the band-gap near the conduction band attributed to the Yb-4f states. The magnetic properties of ZnO were found to be affected by Yb doping; ferromagnetic property was observed for 4.17% Yb due to spin polarization of Yb-4f electrons. The calculated optical properties imply that Yb doped causes a blue shift of the absorption peaks, significantly enhances the absorption of the visible light, and the blue shift of the reflectivity spectrum was observed. Besides, a better transmittance of approximately 88% was observed for 4.17% Yb doped ZnO system. The refractive index and the extinction coefficient were observed to decrease as the Yb dopant concentration increased. As a result, we believe that our findings will be useful in understanding the doping impact in ZnO and will motivate further theoretical research.

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Section: Structural Propertiessupporting

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Effect of Yb Concentration on the Structural, Magnetic and Optoelectronic Properties of Yb Doped ZnO: First Principles Calculation

Achehboune

Khenfouch

Boukhoubza

et al. 2021

Preprint

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“…Otherwise, it is a covalent bond. [ 40 ] According to the data in Table 2, these compounds are Si atoms to receive electrons from other atoms. Furthermore, Y atoms in TM 2 Si 2 Ys (TM = Ir, Pd, Rh, Ru) may also gain electrons from TM atoms.…”

Section: Resultsmentioning

confidence: 99%

“…Otherwise, it is a covalent bond. [40] According to the data in approach to the available theoretical values from the database Y(SiTM) 2 (tetragonal, I4/mmm, 139) (materialsproject.org). For tetragonal TM 2 Si 2 Ys, the Born stability criteria as follows: [41] C For orthorhombic SiY, the Born stability criteria as follows: [42,43]…”

Section: Electronic Propertiesmentioning

confidence: 99%

Exploring the electronic, mechanical, anisotropic, and optical properties of ternary silicides TM₂Si₂Ys (TM = Cu, Ir, Os, Pt, Pd, Rh, Ru) from a first principles investigations

Chen

Zhang

Guo

et al. 2022

Int J of Quantum Chemistry

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In recent years, the rare earth metal silicon-based materials have attracted much attention. In order to accurately comprehend the application of rare earth silicides, we investigated the physical properties of the tetragonal TM 2 Si 2 Ys (TM = Cu, Ir, Os, Pt, Pd, Rh, Ru), orthogonal SiY, hexagonal Si 2 Y, and Si 3 Y 5 compounds. The structural stability, electronic properties, elastic anisotropy, and optical properties of these silicides are investigated using the first-principles calculations. The enthalpy of formation and phonon dispersions confirm that the binary and ternary silicides display the structural stability. According to the electronic structure, the stability, and mechanical properties of these silicides can be better understood.Ir 2 Si 2 Y has the stronger resistance to deformation and higher hardness. The values of v and G/B ratio confirm that Os

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“…Here, as the authors believe, for the very rst time Sm 3+ was incorporated in ZnO NPs by this route followed by the experimental study of optostructural and photocatalytic properties of the synthesized NPs. The DFT study has also been carried out as it has proved to be instrumental in revealing the underlining correlation between structural, optoelectronic properties of rare-earth modi ed ZnO NPs [33].…”

Section: Introductionmentioning

confidence: 99%

Improved Luminescence and Photocatalytic Proprieties of Sm3+-doped ZnO Nanoparticles Via Modified Sol-Gel Route: An Unified Experimental and DFT+U Approach

Ayon¹,

Hasan²,

Billah³

et al. 2021

Preprint

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In the current study, a modified sol-gel route was followed to produce undoped and Sm3+ doped (1, 3 and 5 mol %) nanoparticles. The study of opto-structural properties of Sm3+ doped NPs was carried out both experimentally and theoretically. Complete dissolution of Sm3+ ions into the ZnO lattice was obvious from XRD analysis. Morphological evolution with doping was studied using FESEM and TEM. XPS was carried out to confirm the presence of Sm3+ on the surface of the doped NPs. Increasing dopant quantity resulted in a red shift of the NPs along with a reduction in band gap with increasing absorption in the visible range, and a minimum of 3.18 eV of optical band gap for Zn0.97Sm0.03O was found. Photoluminescence spectroscopy revealed a drop in the recombination rate of electron-hole with increasing doping till 3 mole %, followed by an increase for Zn0.95Sm0.05O. Photogenerated electron-hole pair recombination was revealed by the orange band in the luminescence spectra. Theoretical analysis was also carried out with density function theory (DFT). This work also unfolds the fundamental understanding of the structural properties of the synthesized NPs to enhance photocatalytic activity successfully. Later, photocatalytic activity for the optimum composition i.e., 3 mole percent, was assessed experimentally.

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First-principles calculations of rare earth (RE=Tm, Yb, Ce) doped ZnO: Structural, optoelectronic, magnetic, and electrical properties

Cited by 48 publications

References 35 publications

Effect of Yb Concentration on the Structural, Magnetic and Optoelectronic Properties of Yb Doped ZnO: First Principles Calculation

Effect of Yb Concentration on the Structural, Magnetic and Optoelectronic Properties of Yb Doped ZnO: First Principles Calculation

Exploring the electronic, mechanical, anisotropic, and optical properties of ternary silicides TM₂Si₂Ys (TM = Cu, Ir, Os, Pt, Pd, Rh, Ru) from a first principles investigations

Improved Luminescence and Photocatalytic Proprieties of Sm3+-doped ZnO Nanoparticles Via Modified Sol-Gel Route: An Unified Experimental and DFT+U Approach

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First-principles calculations of rare earth (RE=Tm, Yb, Ce) doped ZnO: Structural, optoelectronic, magnetic, and electrical properties

Cited by 48 publications

References 35 publications

Effect of Yb Concentration on the Structural, Magnetic and Optoelectronic Properties of Yb Doped ZnO: First Principles Calculation

Effect of Yb Concentration on the Structural, Magnetic and Optoelectronic Properties of Yb Doped ZnO: First Principles Calculation

Exploring the electronic, mechanical, anisotropic, and optical properties of ternary silicides TM2Si2Ys (TM = Cu, Ir, Os, Pt, Pd, Rh, Ru) from a first principles investigations

­Improved Luminescence and Photocatalytic Proprieties of Sm3+-doped ZnO Nanoparticles Via Modified Sol-Gel Route: An Unified Experimental and DFT+U Approach

Contact Info

Product

Resources

About

Exploring the electronic, mechanical, anisotropic, and optical properties of ternary silicides TM₂Si₂Ys (TM = Cu, Ir, Os, Pt, Pd, Rh, Ru) from a first principles investigations

Improved Luminescence and Photocatalytic Proprieties of Sm3+-doped ZnO Nanoparticles Via Modified Sol-Gel Route: An Unified Experimental and DFT+U Approach