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

Barbarat, Ph.; Matar, Samir F.

doi:10.1016/s0927-0256(97)00144-4

Cited by 33 publications

(7 citation statements)

References 8 publications

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“…This is consistent with the picture of a monotonically decreasing band gap as the films transition from pure SnO 2 to pure ZnO. Band gaps of 3.7–3.4 eV are attributed to rutile SnO 2 , − while band gaps of 3.2–3.43 eV are attributed to wurtzite ZnO. ,− Perkins et al show that the optical band gap of sputtered Zn 2 SnO 4 is wider than that of ZnO …”

Section: Discussionsupporting

confidence: 78%

The Role of Cation Coordination in the Electrical and Optical Properties of Amorphous Transparent Conducting Oxides

et al. 2020

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Amorphous oxide semiconductor materials have demonstrated numerous advantages without compromise of electrical properties as compared to their crystalline counterparts, yet understanding of the fundamental principles allowing this has remained elusive. To study the origins of enhanced optoelectronic properties, we apply high-throughput, combinatorial sputtering, structural and spectral mapping, and computationally intensive ab initio molecular dynamics simulations with density functional theory to a ternary, post-transition metal oxide system, namely, zinc tin oxide. The deposited thin films exhibit a high figure of merit, achieving carrier densities in the range of 1019 to 1020 cm–3 and carrier mobilities up to 35 cm2/Vs. These results highlight the role of local distortions and cation coordination in determining the microscopic origins of carrier generation and transport. In particular, we identify the strong likelihood of Sn undercoordination in both Zn-poor and Zn-rich phases leading to the high carrier concentrations observed. This not only diverges from the still widespread historical indictment of oxygen vacancies controlling carrier population in crystalline oxides but also provides a comprehensive framework to describe the unique structure–property relationships using specific structural and electronic descriptors in disordered phase materials.

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Section: Discussionsupporting

confidence: 78%

The Role of Cation Coordination in the Electrical and Optical Properties of Amorphous Transparent Conducting Oxides

et al. 2020

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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 , also is in good agreement with the PDOS analysis.…”

Section: Resultsmentioning

confidence: 99%

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

Cited by 33 publications

References 8 publications

The Role of Cation Coordination in the Electrical and Optical Properties of Amorphous Transparent Conducting Oxides

The Role of Cation Coordination in the Electrical and Optical Properties of Amorphous Transparent Conducting Oxides

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

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

Cited by 33 publications

References 8 publications

The Role of Cation Coordination in the Electrical and Optical Properties of Amorphous Transparent Conducting Oxides

The Role of Cation Coordination in the Electrical and Optical Properties of Amorphous Transparent Conducting Oxides

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

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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