X-ray absorption spectra of In<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mi>x</mml:mi></mml:msub></mml:math>Ga<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:math>N alloys with insight from atom-specific simulations

Amidani, Lucia; Filippone, F.; Bonapasta, A. Amore; Ciatto, G.; Lebedev, V.; Knübel, Andreas; Boscherini, Federico

doi:10.1103/physrevb.86.155211

Cited by 5 publications

(2 citation statements)

References 39 publications

(34 reference statements)

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“…First of all, we performed a structural relaxation in order to determine the equilibrium atomic coordinates of Ti and O ions around the V dopant using the DFT approach as implemented in the Quantum ESPRESSO code; subsequently, these atomic coordinates were used as an input for full potential spectral simulations with the FDMNES code . Similar or related approaches have been used for studies of dopants and defects in semiconductors. − …”

Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

“…8 Similar or related approaches have been used for studies of dopants and defects in semiconductors. [49][50][51][52][53][54][55][56] Simulations were performed for anatase and rutile phases, starting from the known crystallographic structures. 57 For both, the pseudopotentials used in structural simulations for Ti, V and O were chosen from the Quantum ESPRESSO database [58][59][60] .…”

Section: X-ray Absorption Spectroscopy Measurements and Data Analysismentioning

confidence: 99%

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Local Structure of V Dopants in TiO₂ Nanoparticles: X-ray Absorption Spectroscopy, Including Ab-Initio and Full Potential Simulations

et al. 2016

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Doping with transition metals is an effective method to enhance visible light absorption in TiO2 nanoparticles and to improve the efficiency of many photocatalytic processes under solar radiation. A determination of the incorporation site of the dopant and an understanding of the local bonding arrangement and electronic structure is a necessary step for knowledge -based materials design. In this paper, we report an in-depth X-ray Absorption Spectroscopy study of V dopants in TiO2 nanoparticles deposited by gas phase condensation with a local structure similar to anatase, rutile or intermediate. The combination of K and L edge spectra in the pre-edge, edge, and extended energy regions with full potential ab-initio spectral simulations shows that V ions occupy substitutional cationic sites in the TiO2 structure, irrespective of whether it is similar to rutile, anatase or mixed.

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Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

Section: X-ray Absorption Spectroscopy Measurements and Data Analysismentioning

confidence: 99%

Local Structure of V Dopants in TiO₂ Nanoparticles: X-ray Absorption Spectroscopy, Including Ab-Initio and Full Potential Simulations

et al. 2016

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Semiconductors

Boscherini¹

2016

X‐Ray Absorption and X‐Ray Emission Spectroscopy

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Gallium clustering and structural effects of hydrogenation in InGaN/GaN nanostructures

Ciatto

Pettinari

Polimeni

2018

Journal of Applied Physics

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We addressed the issue of atomic ordering in a series of In-rich InxGa1−xN epilayers grown on a GaN/AlN/sapphire(0001) epitaxial template by quantitatively measuring the Ga-cation coordination in the second atomic shell of Ga. We used Diffraction Anomalous Fine Structure Spectroscopy (DAFS) at the Ga K-edge to select the signal coming from the Ga atoms in the epilayer and eliminate any contribution from the buffer layer. DAFS measurements were also performed on hydrogenated epilayers in order to investigate the possible formation of Ga-H complexes. We find that deviation from cation random distribution in the form of Ga clustering is present in both untreated and hydrogenated samples and that in the latter ones the second atomic shell around Ga is modified, suggesting an additional perturbation of the cation sublattice related to hydrogen. However, comparing the present results with In K-edge x-ray absorption spectra previously reported, we conclude that the formation of Ga-H complexes vs. In-H ones is unlikely. Cation clustering has to be anyway taken into account as a possible channel playing in the determination of the optical bandgap of these technology-oriented semiconductors.

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X-ray absorption spectra of InxGa1−xN alloys with insight from atom-specific simulations

Cited by 5 publications

References 39 publications

Local Structure of V Dopants in TiO₂ Nanoparticles: X-ray Absorption Spectroscopy, Including Ab-Initio and Full Potential Simulations

Local Structure of V Dopants in TiO₂ Nanoparticles: X-ray Absorption Spectroscopy, Including Ab-Initio and Full Potential Simulations

Semiconductors

Gallium clustering and structural effects of hydrogenation in InGaN/GaN nanostructures

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X-ray absorption spectra of InxGa1−xN alloys with insight from atom-specific simulations

Cited by 5 publications

References 39 publications

Local Structure of V Dopants in TiO2 Nanoparticles: X-ray Absorption Spectroscopy, Including Ab-Initio and Full Potential Simulations

Local Structure of V Dopants in TiO2 Nanoparticles: X-ray Absorption Spectroscopy, Including Ab-Initio and Full Potential Simulations

Semiconductors

Gallium clustering and structural effects of hydrogenation in InGaN/GaN nanostructures

Contact Info

Product

Resources

About

Local Structure of V Dopants in TiO₂ Nanoparticles: X-ray Absorption Spectroscopy, Including Ab-Initio and Full Potential Simulations

Local Structure of V Dopants in TiO₂ Nanoparticles: X-ray Absorption Spectroscopy, Including Ab-Initio and Full Potential Simulations