Theoretical study of the electronic structure of the Si3N4(0 0 0 1) surface

Bermudez, V. M.

doi:10.1016/j.susc.2005.01.025

Cited by 35 publications

(19 citation statements)

References 39 publications

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“…The electron-exchange correlation energy is described by using the functional of Perdew, Burke, and Ernzerhof (PBE) based within the generalized gradient approximation (GGA) [19]. Detailed computational setups, lattice parameters of bulk β-Si3N4, and their validation by comparing with the literature [20][21][22][23][24] are described in our previous study [10].…”

Section: Computational Methods and Structural Modelsmentioning

confidence: 99%

Optical Properties of Silicon-Rich Silicon Nitride (SixNyHz) from First Principles

et al. 2015

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Abstract:The real and imaginary parts of the complex refractive index of SixNyHz have been calculated from first principles. Optical spectra for reflectivity, absorption coefficient, energy-loss function (ELF), and refractive index were obtained. The results for Si3N4 are in agreement with the available theoretical and experimental results. To understand the electron energy loss mechanism in Si-rich silicon nitride, the influence of the Si/N ratio, the positions of the access Si atoms, and H in and on the surface of the ELF have been investigated. It has been found that all defects, such as dangling bonds in the bulk and surfaces, increase the intensity of the ELF in the low energy range (below 10 eV). H in the bulk and on the surface has a healing effect, which can reduce the intensity of the loss peaks by saturating the dangling bonds. Electronic structure analysis has confirmed the origin of the changes in the ELF. It has demonstrated that the changes in ELF are not only affected by the composition but also by the microstructures of the materials. The results can be used to tailor the optical properties, in this case the ELF of Si-rich Si3N4, which is essential for secondary electron emission applications.

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Section: Computational Methods and Structural Modelsmentioning

confidence: 99%

Optical Properties of Silicon-Rich Silicon Nitride (SixNyHz) from First Principles

et al. 2015

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“…We investigated two growth directions, the [0001] direction by using a hexagonal unit cell, 24 and the [010] direction using an orthorhombic unit cell. 70 We terminated the surface dangling bonds on each side of the slabs by hydrogen atoms, and we optimized the ionic positions of the whole slab.…”

Section: A Structural Modelsmentioning

confidence: 99%

“…We note that the electronic structures of crystalline Si 3 N 4 slabs have been investigated using theoretical methods in Ref. 24 and Ref. 25.…”

Section: Introductionmentioning

confidence: 99%

Microscopic modeling of the dielectric properties of silicon nitride

Pham

Shankar

et al. 2011

Phys. Rev. B

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We investigate the differences between the dielectric properties of bulk silicon nitride and thin films, in both crystalline and amorphous structures. We show that to correctly account for the decrease of the optical ( ∞ ) and static ( 0 ) dielectric constants at the nanoscale, it is necessary to take into account their spatial variations within the film and at the surface. A model based on the assumption of abrupt interfaces between vacuum and the film surfaces predicts the wrong trend of the dielectric properties as a function of the film thickness, i.e., an increase of ∞ and 0 as the dimension of the film decreases. We also show that a first-principles description of the structural properties of amorphous bulk and thin films is necessary, in order to obtain structural properties in agreement with experiment, and thus electronic and dielectric properties consistent with available measurements.

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“…Most part of the theoretical studies focused on the atomic structure and on the electronic structure of the nitride/silicon interface [3,4,15], even very recently [16]. While several attempts to describe the atomic structure of the reconstructed surface exist in the literature [17][18][19][20][21], studies about its electronic structure have been probably hampered by the high computational demand. According to the currently accepted model [17] the basic system consists of a rest layer of silicon and nitrogen atoms in a very complex relaxed bulk-terminated structure and an adlayer formed by nine nitrogen atoms per surface unit cell.…”

Section: Introductionmentioning

confidence: 99%

Nearly-free electronlike surface resonance of aβ−Si3N4(0001)/Si(111)−8×8<

et al. 2015

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We report the discovery of a nearly-free electronlike resonant state for a β-Si 3 N 4 (0001)-8 × 8 layer grown on Si(111), as observed by angle-resolved photoemission and scanning tunneling spectroscopy. Comparison with measurements performed on a Si(111)-7 × 7 surface helped us in the identification of the band. It is found that this parabolic state is degenerate with surface projected bulk bands of the Si(111) substrate.

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Theoretical study of the electronic structure of the Si3N4(0 0 0 1) surface

Cited by 35 publications

References 39 publications

Optical Properties of Silicon-Rich Silicon Nitride (SixNyHz) from First Principles

Optical Properties of Silicon-Rich Silicon Nitride (SixNyHz) from First Principles

Microscopic modeling of the dielectric properties of silicon nitride

Nearly-free electronlike surface resonance of aβ−Si3N4(0001)/Si(111)−8×8<

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