Theoretical and experimental study of the electronic structure of tin dioxide

Курганский, С. И.; Manyakin, M. D.; Dubrovskii, O. I.; Chuvenkova, O. A.; Turishchev, S. Yu.; Domashevskaya, É. P.

doi:10.1134/s1063783414090170

Cited by 18 publications

(15 citation statements)

References 23 publications

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“…There are noticeable changes in the spectrum when the bigger 2x2x3 supercell is used. An increase in supercell size to 3x3x3 does not show significant changes as observed in the figure, consistent with previous findings [45]. The requirement of a 2x2x3 supercell can be understood in terms of the unit cell parameters of SnO 2 , with lattice parameters a=4.737 Å and c=3.186 Å.…”

Section: A Stoichiometric Snosupporting

confidence: 91%

“…The energy cut-off to separate core from valence states is -6.0 Ry. For the oxygen K spectra we included core hole effects using a supercell, and found convergence with a 2x2x3 cell, similar to previous findings [45]. We used 1056 irreducible Brillouinzone k points for the primitive cell and 36 irreducible k points for the 2×2×3 supercell when calculating the ELNES spectra.…”

Section: A Wien2kmentioning

confidence: 55%

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Probing electronic structure of stoichiometric and defectiveSnO2

Moreno

Kas

et al. 2017

Phys. Rev. B

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The electronic structure of stoichiometric tin dioxide (SnO 2 ) is studied by probing its unoccupied states using the fine structure in the electron energy-loss spectra (EELS) at the oxygen K-edge. The spectral measurements were made both at room-and high temperature (773 K), and compared to ab initio calculations carried out using real-space multiple scattering and linearized augmented-plane wave methods. Important many-body effects are included via quasiparticle corrections calculated within the many-pole GW self-energy approximation. An additional energy dependent damping is calculated to account for vibrational effects. Results from this study demonstrated that quantitative agreement between theoretical and experimental spectra can be obtained when non-spherical potentials and quasiparticle self-energy effects are considered, and vibrational broadening is included. Modifications of the electronic structure by single oxygen vacancies, both in the bulk and at the (110) surface, are also predicted. Our predictions support the use of O-K EELS as a probe of defect structure in SnO 2 surfaces and nanoparticles.

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Section: A Stoichiometric Snosupporting

confidence: 91%

Section: A Wien2kmentioning

confidence: 55%

Probing electronic structure of stoichiometric and defectiveSnO2

Moreno

Kas

et al. 2017

Phys. Rev. B

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“…485-495 eV are close in energy and can be probed in the same experiment, thus permitting to access all valence states of the materials, searching for variations in the oxidation state of Sn. 33,34 In the present work, we performed experiments the O K-and Sn M4,5-edges at ambient pressure with the aim of studying the mechanisms of the surface reaction with reducing (H2, CH4 and CH2CHCH3) gases by SnO2 nanoparticles. The investigation was conducted in the 100 -360 °C temperature range, which nicely fits the operative range of the nanoparticles as gas sensor.…”

Section: Introductionmentioning

confidence: 99%

Understanding Solid–Gas Reaction Mechanisms by Operando Soft X-Ray Absorption Spectroscopy at Ambient Pressure

et al. 2020

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Ambient pressure operando soft X-ray absorption spectroscopy (soft-XAS) was applied to study the reactivity of hydroxylated SnO2 nanoparticles towards reducing gases. H2 was first used as a test case, showing that gas phase and surface states can be simultaneously probed: soft-XAS at Luca Braglia and Martina Fracchia share the role of first Author § * Corresponding Authors 1 the O K-edge gains sensitivity towards the gas phase, while at the Sn M4,5-edges tin surface states are explicitly probed. Results obtained by flowing hydrocarbons (CH4 and CH3CHCH2) unequivocally show that these gases react with surface hydroxyl groups to produce water without producing carbon oxides, and release electrons that localize on Sn to eventually form SnO. The partially reduced SnO2-x layer at the surface of SnO2 is readily reoxidised to SnO2 by treating the sample with O2 at mild temperatures (> 200 °C), revealing the nature of "electron sponge" of tin oxide. The experiments, combined with DFT calculations, allowed devising a mechanism for dissociative hydrocarbon adsorption on SnO2, involving direct reduction of Sn sites at the surface via cleavage of C-H bonds, and the formation of methoxy-and/or methyl-tin species at the surface.

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“…The application of synchrotron radiation allowed the variation of X-ray quantum energies for the excitation of XANES spectra. These spectra represent local partial densities of free electronic states in the conduction band of the investigated materials [35–41]. The fine structure excited by ultrasoft X-ray (synchrotron) quanta close to a given atom’s core level absorption resonance has a very developed fine structure with all its features related to the density of electronic states.…”

Section: Methodsmentioning

confidence: 99%

“…The fine structure excited by ultrasoft X-ray (synchrotron) quanta close to a given atom’s core level absorption resonance has a very developed fine structure with all its features related to the density of electronic states. This at least allows for qualitative experimental information about the composition and the structure of the material surface layer to be obtained, sometimes accompanied by ab initio calculations [41–42]. According to the dipole selection rules Sn M 4,5 (3d) XANES spectra represent transitions from core 3d states to free p- and f-states in the conduction band.…”

Section: Methodsmentioning

confidence: 99%

Gas sensing properties of individual SnO₂ nanowires and SnO₂ sol–gel nanocomposites

Shaposhnik¹,

Shaposhnik²,

Turishchev³

et al. 2019

Beilstein J. Nanotechnol.

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This work is an investigation of the properties of semiconductor materials based on metal oxides, their catalytic properties, and their application as gas sensors, which were shown to exhibit high sensitivity, stability, and selectivity to target gases. The aim of this work is the comparison of gas sensing properties of tin dioxide in the form of individual nanowires and nanopowders obtained by sol–gel synthesis. This comparison is necessary because the traditional synthesis procedures of small particle, metal oxide materials seem to be approaching their limit. Because of this, there is increasing interest in the fabrication of functional materials based on nanowires, i.e., quasi-one-dimensional objects. In this work, nanocrystalline tin dioxide samples with different morphology were synthesized. The gas-transport method was used for the fabrication of well-faceted wire-like crystals with diameters ranging between 15–100 nm. The sol–gel method allowed us to obtain fragile gels from powders with grain sizes of about 5 nm. By means of X-ray photoelectron spectroscopy (XPS) it was proven that the nanowires contain considerably smaller amounts of hydroxy groups compared to the nanopowders. This leads to a decrease in the parasitic sensitivity of the sensing materials to humidity. In addition, we demonstrated that the nanowires are characterized by a nearly single-crystalline structure, ensuring higher stability of the sensor response due to the unlikelihood of sample recrystallization. The results from the ammonia detection experiments showed that the ratio of the sensor response to the surface area exhibits similar values for both the individual nanowire and nanopowders-based sensor materials.

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Theoretical and experimental study of the electronic structure of tin dioxide

Cited by 18 publications

References 23 publications

Probing electronic structure of stoichiometric and defectiveSnO2

Probing electronic structure of stoichiometric and defectiveSnO2

Understanding Solid–Gas Reaction Mechanisms by Operando Soft X-Ray Absorption Spectroscopy at Ambient Pressure

Gas sensing properties of individual SnO₂ nanowires and SnO₂ sol–gel nanocomposites

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Theoretical and experimental study of the electronic structure of tin dioxide

Cited by 18 publications

References 23 publications

Probing electronic structure of stoichiometric and defectiveSnO2

Probing electronic structure of stoichiometric and defectiveSnO2

Understanding Solid–Gas Reaction Mechanisms by Operando Soft X-Ray Absorption Spectroscopy at Ambient Pressure

Gas sensing properties of individual SnO2 nanowires and SnO2 sol–gel nanocomposites

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Gas sensing properties of individual SnO₂ nanowires and SnO₂ sol–gel nanocomposites