First-principles investigations of the electronic, optical and chemical bonding properties of SnO2

Barbarat, Ph.; Matar, Samir F.; Blevennec, Gilles Le

doi:10.1039/a703813e

Cited by 27 publications

(13 citation statements)

References 17 publications

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“…A similar pattern has been observed in all the stable polymorphs of SnO 2 . The calculated bonding nature of rutile SnO 2 in comparison to the reported values 49 , 50 also is in good agreement with the PDOS analysis.…”

Section: Resultssupporting

confidence: 87%

First-Principles Exploration into the Physical and Chemical Properties of Certain Newly Identified SnO₂ Polymorphs

et al. 2022

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Tin dioxide (SnO 2 ) is one of the transparent conductive oxides that has aroused the interest of researchers due to its wide range of applications. SnO 2 exists in a variety of polymorphs with different atomic structures and Sn–O connectivity. However, there are no comprehensive studies on the physical and chemical properties of SnO 2 polymorphs. For the first time, we investigated the structural stability and ground-state properties of 20 polymorphs in the sequence of experimental structures determined by density functional theory. We used a systematic analytical method to determine the viability of polymorphs for practical applications. Among the structurally stable polymorphs, Fm 3̅ m , I 4 1 / amd , and Pnma-II are dynamically unstable. As far as we know, no previous research has investigated the electronic properties of SnO 2 polymorphs from the hybrid functional of Heyd, Scuseria, and Erhzerhof (HSE06) except P 4 2 / mnm , with calculated band gap values ranging from 2.15 to 3.35 eV. The dielectric properties of the polymorphs have been reported, suggesting that SnO 2 polymorphs are also suitable for energy storage applications. The bonding nature of the global minimum rutile structure is analyzed from charge density, charge transfer, and electron localization function. The Imma -SnO 2 polymorph is mechanically unstable, while the remaining polymorphs met all stability criteria. Further, we calculated Raman and IR spectra, elastic moduli, anisotropic factors, and the direction-dependent elastic moduli of stable polymorphs. Although there are many polymorphic forms of SnO 2 , rutile is a promising candidate for many applications; however, we investigated the feasibility of the remaining polymorphs for practical applications.

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Section: Resultssupporting

confidence: 87%

First-Principles Exploration into the Physical and Chemical Properties of Certain Newly Identified SnO₂ Polymorphs

et al. 2022

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“…Tin oxide (SnO 2 ) is one of the most important materials from the group of transparent conducting oxides and received a great deal of interest for many years due to several fields of application such as solar cells, optoelectronic devices, touch screen, oxidation catalysts, light emitting diodes etc. . Under ambient conditions, SnO 2 crystallizes in a rutile‐type structure with P4 2 /mnm (

D_{4 h}^{14}

) symmetry with six atoms per unit cell and therefore is isostructural to many other AO 2 compounds including stishovite (rutile‐type structure) which is the high‐pressure polymorph of silica .…”

Section: Introductionmentioning

confidence: 99%

A first principles lattice dynamics and Raman spectra of the ferroelastic rutile to CaCl₂ phase transition in SnO₂ at high pressure

Gupta

Jha

et al. 2013

J Raman Spectroscopy

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A first principles calculation of the lattice dynamical properties of rutile SnO2 has been performed using density functional perturbation theory at ambient and high‐pressure conditions to understand the pressure‐induced phase transition. The calculated zone centre phonon modes at ambient and high pressures have been compared with Raman scattering and infrared measurements. Full phonon dispersion curves and phonon densities of states and Raman intensities at high pressures are calculated and given for the first time in literature. The ferroelastic transition from the rutile to the CaCl2‐type structure was confirmed. It is clearly illustrated that the first transition is associated with macroscopic shear instability which arises from the strong coupling between elastic constants and softening of Raman active B1g mode. The observed pressure of phase transition in experimental measurements was reproduced more accurately than in previous calculations, and the difference between observed and calculated transition pressure is only of the order of 2%. The mode Grüneisen parameter is quantitatively as well as qualitatively different from the earlier reported values. Copyright © 2013 John Wiley & Sons, Ltd.

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“…In this way, SnO 2 has a direct band gap. According to the results of Barbarat et al [9]. A large contribution of Sn(s)states is found at the bottom of the valence band between 27 and 25 eV.…”

Section: Introductionmentioning

confidence: 68%

Nature of Dopants and Effects on Sensitivity of SnO₂Based Gas Sensor

Srivastava¹,

Pandey²,

Mishra³

et al. 2009

IETE J Res

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In this work, a thick film SnO 2 sensor was fabricated on a 10 3 10 alumina substrate. It consists of a gas sensitive layer (SnO 2 ) doped with Pd and Pt; a pair of electrodes in array form underneath the gas sensing layers serves as a contact pad for sensor and a common heater element on the backside of the substrate. Alumina substrate (96%) has been used as a substrate for sensor fabrication. The fabricated sensor was tested for varying concentration of LPG and methane in a locally developed test chamber. The response of sensors to varying concentration of LPG and methane was studied at 3508C. The Pd-doped sensor was found to be more sensitive towards LPG and methane.

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First-principles investigations of the electronic, optical and chemical bonding properties of SnO2

Cited by 27 publications

References 17 publications

First-Principles Exploration into the Physical and Chemical Properties of Certain Newly Identified SnO₂ Polymorphs

First-Principles Exploration into the Physical and Chemical Properties of Certain Newly Identified SnO₂ Polymorphs

A first principles lattice dynamics and Raman spectra of the ferroelastic rutile to CaCl₂ phase transition in SnO₂ at high pressure

Nature of Dopants and Effects on Sensitivity of SnO₂Based Gas Sensor

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First-principles investigations of the electronic, optical and chemical bonding properties of SnO2

Cited by 27 publications

References 17 publications

First-Principles Exploration into the Physical and Chemical Properties of Certain Newly Identified SnO2 Polymorphs

First-Principles Exploration into the Physical and Chemical Properties of Certain Newly Identified SnO2 Polymorphs

A first principles lattice dynamics and Raman spectra of the ferroelastic rutile to CaCl2 phase transition in SnO2 at high pressure

Nature of Dopants and Effects on Sensitivity of SnO2Based Gas Sensor

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First-Principles Exploration into the Physical and Chemical Properties of Certain Newly Identified SnO₂ Polymorphs

First-Principles Exploration into the Physical and Chemical Properties of Certain Newly Identified SnO₂ Polymorphs

A first principles lattice dynamics and Raman spectra of the ferroelastic rutile to CaCl₂ phase transition in SnO₂ at high pressure

Nature of Dopants and Effects on Sensitivity of SnO₂Based Gas Sensor