Layer-by-layer analysis of the linear optical response of clean and hydrogenated Si(100) surfaces

Mendoza, Bernardo S.; Nastos, F.; Arzate, N.; Sipe, J. E.

doi:10.1103/physrevb.74.075318

Cited by 25 publications

(24 citation statements)

References 29 publications

(45 reference statements)

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“…A filter function is applied to the momentum operator matrix elements, which selects contributions to the slab dielectric functions from the initial state wave functions in the surface or interface regions. Similar approaches have been applied previously for this purpose [32][33][34] and the method used here is described in the Supplemental Material [7]. The overall effect of these filters (Fig.…”

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confidence: 99%

Dielectric Anisotropy of the GaP/Si(001) Interface from First-Principles Theory

Kumar

Patterson

2017

Phys. Rev. Lett.

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First-principles calculations of the dielectric anisotropy of the GaP=Sið001Þ interface are compared to the anisotropy extracted from reflectance measurements on GaP thin films on Si(001) [O. Supplie et al., Phys. Rev. B 86, 035308 (2012)]. Optical excitations from two states localized in several Si layers adjacent to the interface result in the observed anisotropy of the interface. The calculations show excellent agreement with experiment only for a gapped interface with a P layer in contact with Si and show that a combination of theory and experiment can reveal localized electronic states and the atomic structure at buried interfaces.

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confidence: 99%

Dielectric Anisotropy of the GaP/Si(001) Interface from First-Principles Theory

Kumar

Patterson

2017

Phys. Rev. Lett.

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“…Note that the average values obtained by usingR We remark that there is a significant dielectric contrast between the thin layer ℓ and the bulk region b. As discussed in Figure 6 of the study by Mendoza et al (2006), the layer-by-layer ϵ ℓ (z n ;ω) of a Si(100) surface begins to resemble the bulk dielectric function as we go deeper toward the bulk of the system. However, for the atomic layers of the thin layer, ℓ, ϵ ℓ (z n ;ω) differs substantially from ϵ b (ω).…”

Section: Results: Layer-by-layer Analysis and Sshg Yield For A Si Surmentioning

confidence: 81%

Depth-Dependent Three-Layer Model for the Surface Second-Harmonic Generation Yield

Anderson

Mendoza

2017

Front. Mater.

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We present a generalization of the three-layer model to calculate the surface secondharmonic generation (SSGH) yield, which includes the depth dependence of the surface non-linear second-order susceptibility tensor χ(−2ω; ω, ω). This model considers that the surface is represented by three regions or layers. The first layer is a semi-infinite vacuum region with a dielectric function ϵ v (ω) = 1, from where the fundamental electric field impinges on the material. The second layer is a thin layer (ℓ) of thickness d characterized by a dielectric function ϵ ℓ (ω), and it is in this layer where the SSHG takes place. We consider the position of χ(−2ω; ω, ω) within this surface layer. The third layer is the bulk region denoted by b and characterized by ϵ b (ω). We include the effects caused by the multiple reflections of both the fundamental and the second-harmonic (SH) fields that take place within the thin layer ℓ. As a test case, we calculate χ(−2ω; ω, ω) for the Si(111)(1 × 1):H surface and present a layer-by-layer study of the susceptibility to elucidate the depth dependence of the SHG spectrum. We then use the depth-dependent three-layer model to calculate the SSHG yield and contrast the calculated spectra with experimental data. We produce improved results over previous published work, as this treatment can reproduce key spectral features, is computationally viable for many systems, and most importantly remains completely ab initio.

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“…Instead we chose to use asymmetric stoichiometric slabs and then the question as to how one should obtain the RAS signal of either the front or the back surface arises. To this end, it is convenient to write a ij in terms of the n-th atomic plane polarizability aðnÞ ij , [14] as: where ðSðz n ÞÞ ll 0 are the matrix elements of the cut function, Sðz n Þ, which is defined in a form [14] that it allows to obtain aðnÞ ij by taking z n as the z-position of the n-th plane and l run over c and v states. Then the half-slab polarizability can be obtained by a simple sum of the polarizabilities of each atomic plane or we can obtained the contribution of the front surface to the polarizability a f ij if we sum the polarizability of the first N=2 planes, where N is even.…”

Section: Theorymentioning

confidence: 99%

Reflectance anisotropy spectra of CdTe(001) surfaces

Vázquez-Nava

Arzate

Mendoza

2010

Physica Status Solidi (b)

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We present first-principles calculations of reflectance anisotropy spectra (RAS) of the more common CdTe(001) surface reconstructions: Te-terminated ð2 Â 1Þ and Cd-terminated ð2 Â 1Þ and cð2 Â 2Þ. The last two reconstructions with a Cd coverage of half atomic layers. Calculations have been performed by using the density-functional formalism within the local-density approximation þ scissors corrections. The electron-ion interaction has been modeled by ab initio, relativistic norm-conserving pseudopotentials. We have also calculated RAS spectra using a semi-empirical tight binding method (SETB) within a sp 3 s Ã basis. We show RAS of each surface reconstruction and compare our theoretical results with experimental results reported in the literature and we found a good agreement between experimental and theoretical spectra for the ð2 Â 1Þ reconstructions.

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Layer-by-layer analysis of the linear optical response of clean and hydrogenated Si(100) surfaces

Cited by 25 publications

References 29 publications

Dielectric Anisotropy of the GaP/Si(001) Interface from First-Principles Theory

Dielectric Anisotropy of the GaP/Si(001) Interface from First-Principles Theory

Depth-Dependent Three-Layer Model for the Surface Second-Harmonic Generation Yield

Reflectance anisotropy spectra of CdTe(001) surfaces

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