Electronic structure and optical properties of α and β phases of silicon nitride, silicon oxynitride, and with comparison to silicon dioxide

Xu, Yong‐Nian; Ching, W. Y.

doi:10.1103/physrevb.51.17379

Cited by 201 publications

(134 citation statements)

References 83 publications

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“…Such an information is particlulary useful in the context of high-field carrier transport. These results are in good agreement with the previous computations 29,32,35,36 . For all of the considered polymorphs the conduction band minima occur at the Γ point whereas the valence band maxima shift away from this point for some of the phases making them indirect band gap matrices (see Table V).…”

Section: First-principles Resultssupporting

confidence: 83%

“…Our ab initio framework is based on the density functional theory 25,26 , using pseudopotentials and a plane wave basis 27 . With the exception of Ge 3 N 4 which was far less studied, vast amount of theoretical work is already available spread throughout the literature based on a variety of techniques 28,29,30,31,32,33,34,35,36,37 . Our first-principles study here enables a uniform comparison of important physical parameters within each material and among different insulating oxides and nitrides.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical study of the insulating oxides and nitrides: SiO2, GeO2, Al2O3, Si3N4, and Ge3N4

Sevik

Bulutay

2007

J Mater Sci

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An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO2, GeO2, Al 2O3, Si3N4, and Ge3N 4. Their important polymorphs are considered which are for SiO 2: α-quartz, α- and β-cristobalite and stishovite, for GeO2: α-quartz, and rutile, for Al2O 3: α-phase, for Si3N4 and Ge 3N4: α- and β-phases. This work constitutes a comprehensive account of both electronic structure and the elastic properties of these important insulating oxides and nitrides obtained with high accuracy based on density functional theory within the local density approximation. Two different norm-conserving ab initio pseudopotentials have been tested which agree in all respects with the only exception arising for the elastic properties of rutile GeO2. The agreement with experimental values, when available, are seen to be highly satisfactory. The uniformity and the well convergence of this approach enables an unbiased assessment of important physical parameters within each material and among different insulating oxide and nitrides. The computed static electric susceptibilities are observed to display a strong correlation with their mass densities. There is a marked discrepancy between the considered oxides and nitrides with the latter having sudden increase of density of states away from the respective band edges. This is expected to give rise to excessive carrier scattering which can practically preclude bulk impact ionization process in Si3N4 and Ge3N4. © Springer Science+Business Media, LLC 2007

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Section: First-principles Resultssupporting

confidence: 83%

Section: Introductionmentioning

confidence: 99%

Theoretical study of the insulating oxides and nitrides: SiO2, GeO2, Al2O3, Si3N4, and Ge3N4

Sevik

Bulutay

2007

J Mater Sci

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“…c515.292 A, and Z54. All the atoms occupy the general 3 4 Xu and Ching [10] performed band structure calculations 4c sites. The five crystallographically different Ba atoms in for a-and b-Si N using the self-consistent orthogonalthe structure are coordinated by four to six nitrogen atoms 3 4 [4].…”

Section: Introductionmentioning

confidence: 99%

First-principles electronic structure calculations of Ba5Si2N6 with anomalous Si2N6 dimeric units

Fang

Hintzen

Groot

2001

Journal of Alloys and Compounds

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“…On the other hand, Si 3 N 4 has two stable polymorphs, α-and β, where the β configuration is the more stable of the two. [27][28][29][30][31][32] Both have hexagonal lattices and only differ along the z-axis in the stacking sequence. In the present study, we are getting α-phase of Si 3 N 4 which is the more stable phase of the two and it is shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

SiC/Si3N4 nanotubes from peanut shells

et al. 2016

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Nanotubes and nanoparticles of SiC and Si3N4 were produced from the thermal treatment of peanut shells in argon and nitrogen atmospheres respectively, at temperatures in excess of 1350°C. Using x-ray diffraction, Raman spectroscopy and transmission electron microscopy analysis, the processed samples in argon atmosphere were shown to consist of 2H and 3C polytypes of SiC nanoparticles and nanotubes. Whereas the samples prepared in nitrogen atmosphere consisted of α-phase of Si3N4. Nanostructures formed by a single direct reaction provide a sustainable synthesis route for nanostructured SiC and Si3N4, for potential engineering applications due to their exceptional mechanical and electro-optic properties.

show abstract

Electronic structure and optical properties of α and β phases of silicon nitride, silicon oxynitride, and with comparison to silicon dioxide

Cited by 201 publications

References 83 publications

Theoretical study of the insulating oxides and nitrides: SiO2, GeO2, Al2O3, Si3N4, and Ge3N4

Theoretical study of the insulating oxides and nitrides: SiO2, GeO2, Al2O3, Si3N4, and Ge3N4

First-principles electronic structure calculations of Ba5Si2N6 with anomalous Si2N6 dimeric units

SiC/Si3N4 nanotubes from peanut shells

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