Effect of Mn in ZnO using DFT calculations: Magnetic and electronic changes

Gallegos, María Victoria; Luna, Carla Romina; Peluso, Miguel Andrés; Damonte, L. C.; Sambeth, Jorge Enrique; Jasen, Paula Verónica

doi:10.1016/j.jallcom.2019.05.044

Cited by 49 publications

(29 citation statements)

References 46 publications

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“…In this case, the choice of the U parameter requires detailed studies of its incidence in other properties of ZnO besides E g [24,25,27,30]. Based on its good performance in the pure compound, the DFT+U approach has also been proposed to model the case of ZnO doped with transition metals and lanthanide atoms [28,29,[31][32][33][34][35][36]. So, nowadays, investigations that combine experimental determinations and DFT+U predictions are quite common, because this combination allows a deeper understanding of the materials through the relation of the observed properties and the modelling of their origins [34,[36][37][38][39][40].…”

Section: Introductionmentioning

confidence: 99%

Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach

Apaolaza

Richard

Tejerina

2020

PAC

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In this work, ZnO coatings were produced by the spray-pyrolysis technique and characterized by scanning electron microscopy, X-ray diffraction and optical transmittance spectroscopy. The experimental results were compared to predictions obtained from electronic-structure calculations based on the Density Functional Theory plus U (DFT+U) approach. To this purpose, the 2H, 4H and 6H polytypes of ZnO were theoretically analysed, and DFT+U was assessed for the calculation of structural, electronic and optical properties of the hexagonal ZnO structures. We found that DFT+U is an effective and accurate method that combined with experimental measurements, allows a deeper insight about the coatings of the wurtzite (2H) phase synthesized in the laboratory. This comprehensive study of the pure ZnO is the first step towards the study of more complex ZnO-based coatings.

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Section: Introductionmentioning

confidence: 99%

Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach

Apaolaza

Richard

Tejerina

2020

PAC

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“…The lattice parameters, obtained from the Rietveld refinement (Table 1), are found agreeable with that reported in the previous literature (a = 3.25 and c = 5.21 Å for ZnO NPs, a = 8.09 Å for ZnAl 2 O 4 NPs (Tangcharoen et al, 2019;Zak et al, 2011)). Moreover, the lattice parameters of the prepared ZnO nanoparticles are found larger than that of their bulk counterpart (a = 3.12 and c = 5.05 Å (Gallegos et al, 2019)), demonstrating that the lattice parameters have increased in the nanoscale (Fukuhara, 2003), subsequently, inducing microstrain in the crystalline lattice. Microstrains, which are very common in nanoparticles, are mainly caused by the high surface energy of the nanoparticles.…”

Section: Nanoparticles Characterizationmentioning

confidence: 90%

A Comprehensive Study on the Effect of ZnO and ZnAl2O4 Nanoparticles on the Mechanical Properties of Epoxy Coating: Tensile and Hardness

Shmait¹,

Ghouch²,

Boukhari³

et al. 2021

MAS

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ZnO and ZnAl2O4 nanoparticles (NPs) were successfully prepared by the co-precipitation method and characterized by x-ray powder diffraction, transmission electron microscopy, and Fourier transform infrared spectroscopy. The prepared NPs were incorporated into epoxy (EP) coating with mass ratios 200  800 mg/kg of ZnO NPs/EP and ZnAl2O4 NPs /EP. The prepared coatings were characterized by scanning electron microscopy and Fourier transform infrared spectroscopy, and their mechanical properties were investigated, at room temperature, after 5, 10, 15, and 20 days of preparation. Tensile tests showed an improvement in the tensile properties, with the best improvement in ultimate tensile strength (93.2%) for 800 mg/kg ZnAl2O4 NPs/EP coating after 15 days of preparation. The ZnO NPs/EP and ZnAl2O4 NPs/EP coatings exhibited noticeable sensitivity to the stretching rate. Vickers microhardness (Hv) investigations showed normal indentation size effect behavior for all the samples. The best improvement in Hv was attained after 5 days of preparation, for all coatings, with the best improvement (9.15%) for 700 mg/kg ZnO NPs/EP.

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“…Using Hubbard U correction to the Zn d-orbitals is an efficient and computationally low-cost way to correct for the serious underestimation of the bandgap and also set right the incorrect energy position of the d-states of the Zn atoms. The bandgap of ZnO calculated with one U parameter stay about 50% lower than the experimental value [8]. To accurately describe the electronic spectrum, two Hubbard corrections were selected the studied objects: for d-orbitals Zn (U d ) and p-orbitals O (U p ).…”

Section: Computational Detailsmentioning

confidence: 99%

“…These ZnO nanostructures have been often utilized as gas sensors for the detection of different gases such as NH 3 , NO, F 2 , O 2 and CO [4][5][6][7]. Usually doping ZnO with metal ions is used to modify its electronic and optical properties [8][9][10][11][12][13]. Also doping of non-metal ions and vacancy-defect formation is used for sensing applications to overcome low sensitivity of the substrate materials to manipulate their geometry in order to improve the electronic properties and the electron transport [1].…”

Section: Introductionmentioning

confidence: 99%

A DFT study for adsorption of CO and H2 on Pt-doped ZnO nanocluster

et al. 2020

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Using density functional theory calculations, we studied structural, electronic and adsorption properties of CO and H 2 adsorption on the Pt-doped (ZnO) 12 nanoclusters. The more suitable position for the Pt atom is its lateral doping on the nanocluster surface. The lower energy gap for the Pt-doped (ZnO) 12 nanoclusters denotes that their conductivity is higher in comparison with the bare nanocluster. The results showed quite a reasonable increase in CO and H 2 gas molecules adsorption energies on the nanoclusters compared with the pristine (ZnO) 12 due to Pt doping. The sensitivity of the electronic and adsorption properties to the number of molecules was calculated as well. Upon CO adsorption on the Pt-doped (ZnO) 12 nanoclusters energy, it is better when no more than two molecules can be attached to one Pt atom, while H 2 adsorption provides at least three hydrogen molecules on Pt atom. Also, changes in electronic spectra of nanoclusters under the influence of adsorbed CO and H 2 molecules imply a decline in conductivity in such systems. These investigations proved that the Pt-doped (ZnO) 12 nanoclusters can be proposed as an approachable candidate in gas sensors for detecting CO and H 2 gas. Also, the calculation results of H 2 adsorption on Pt-doped (ZnO) 12 nanoclusters can help in consideration of the possibility of hydrogen storage media creation.

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Effect of Mn in ZnO using DFT calculations: Magnetic and electronic changes

Cited by 49 publications

References 46 publications

Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach

Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach

A Comprehensive Study on the Effect of ZnO and ZnAl2O4 Nanoparticles on the Mechanical Properties of Epoxy Coating: Tensile and Hardness

A DFT study for adsorption of CO and H2 on Pt-doped ZnO nanocluster

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