FPLAPW study of the structural, electronic, and optical properties of Ga2O3: Monoclinic and hexagonal phases

Litimein, F.; Rached, D.; Khenata, R.; Baltache, H.

doi:10.1016/j.jallcom.2009.08.092

Cited by 73 publications

(47 citation statements)

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“…3, we can extract relevant information about the character of the electronic states, which is crucial in view of understanding the nature of core-level excitations. The valence region is characterized by a manifold of bands with predominant O-p character, in agreement with previous ab initio calculations, performed with LDA [41], as well as with hybrid functionals [42]. In the same energy interval we find also contributions from Ga atoms, with p and especially d states close to the gap.…”

Section: A Electronic Propertiessupporting

confidence: 89%

Atomic signatures of local environment from core-level spectroscopy inβ−Ga2O3

et al. 2016

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We present a joint theoretical and experimental study on core-level excitations from the oxygen K-edge of β-Ga 2 O 3 . A detailed analysis of the electronic structure reveals the importance of O-Ga hybridization effects in the conduction region. The spectrum from O 1s core electrons is dominated by excitonic effects, which overall red-shift the absorption onset by 0.5 eV, and significantly redistribute the intensity to lower energies. Analysis of the spectra obtained within many-body perturbation theory reveals atomic fingerprints of the inequivalent O atoms. From the comparison of energy-loss near-edge fine-structure (ELNES) spectra computed with respect to different crystal planes, with measurements recorded under the corresponding diffraction conditions, we show how the spectral contributions of specific O atoms can be enhanced while quenching others. These results suggest ELNES, combined with ab initio many-body theory, as a very powerful technique to characterize complex systems, with sensitivity to individual atomic species and to their local environment.

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Section: A Electronic Propertiessupporting

confidence: 89%

Atomic signatures of local environment from core-level spectroscopy inβ−Ga2O3

et al. 2016

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“…A BaF 2 6-detector PAC setup was used [17], but when measuring single crystals only one 4-detector plane of this setup was selected, where the sample's c-axis was oriented within the detector plane at The lattice parameters of the Ga 2 O 3 powder samples and nanowires were previously found to be "relaxed" [18], i.e., with standard bulk parameters, thus the values a = 12.23Å, b = 3.08Å, c = 5.80Å and = 107.3 o , reported in ref. [10], were considered, which are in agreement with the optimum estimated atomic positions and lattice parameters found in the theoretical study of Ga 2 O 3 done by F. Litimein et al [19].…”

Section: Technical Detailssupporting

confidence: 82%

Nanostructures and thin films of transparent conductive oxides studied by perturbed angular correlations

Barbosa

Gonçalves

Redondo-Cubero

et al. 2013

Physica Status Solidi (b)

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The versatility of perturbed angular correlations (PAC) in the study of nanostructures and thin films is demonstrated, namely for the specific cases of ZnO/CdxZn1−xO thin films and Ga2O3 powder pellets and nanowires, examples of transparent conductive oxides. PAC measurements as a function of annealing temperature were performed after implantation of 111mCd/111Cd (T1/2 = 48 min) and later compared to density functional theory simulations. For ZnO, the substitution of Cd probes at Zn sites was observed, as well as the formation of a probe‐defect complex. The ternary CdxZn1−xO (x = 0.16) showed good macroscopic crystal quality but revealed some clustering of local defects around the probe Cd atoms, which could not be annealed. In the Ga2O3 samples, the substitution of the Cd probes in the octahedral Ga‐site was observed, demonstrating the potential of ion‐implantation for the doping of nanowires.

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“…Recently, we reported the properties of the fundamental absorption edge at 5.61 eV [41]. Some studies investigated α-Ga 2 O 3 by means of firstprinciples computations [17,[42][43][44].…”

Section: Introductionmentioning

confidence: 99%

Ordinary dielectric function of corundumlike α−Ga2O3 from 40 meV to 20 eV

Feneberg

Nixdorf

Neumann

et al. 2018

Phys. Rev. Materials

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The linear optical response of metastable α-Ga 2 O 3 is investigated by spectroscopic ellipsometry. We determine the ordinary dielectric function from lattice vibrations up to the vacuum ultraviolet spectral range at room temperature for a sample with a (0001) surface. Three out of four E u infrared-active phonon modes are unambiguously determined, and their frequencies are in good agreement with density functional theory calculations. The dispersion of the refractive index in the visible and ultraviolet part of the spectrum is determined. High-energy interband transitions are characterized up to 20 eV. By comparison with the optical response of α-Al 2 O 3 and with theoretical results, a tentative assignment of interband transitions is proposed.

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FPLAPW study of the structural, electronic, and optical properties of Ga2O3: Monoclinic and hexagonal phases

Cited by 73 publications

References 50 publications

Atomic signatures of local environment from core-level spectroscopy inβ−Ga2O3

Atomic signatures of local environment from core-level spectroscopy inβ−Ga2O3

Nanostructures and thin films of transparent conductive oxides studied by perturbed angular correlations

Ordinary dielectric function of corundumlike α−Ga2O3 from 40 meV to 20 eV

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