Improved ab initio calculation of surface second-harmonic generation from Si(111)(1x1):H

Article

关键词: NONLINEAR-OPTICAL SPECTROSCOPY;    SILICON SURFACES;    SEMICONDUCTOR SURFACES;    BULK CONTRIBUTION;    INTERFACES;    HYDROGEN;    SI(100);    SI;   

DOI  :  10.1103/PhysRevB.93.235304

来源: SCIE

【 摘 要 】

We carry out an improved ab initio calculation of surface second-harmonic generation (SSHG) from the Si(111)(1x1):H surface. This calculation includes three new features in one formulation: (i) the scissors correction, (ii) the contribution of the nonlocal part of the pseudopotentials, and (iii) the inclusion of a cut function to extract the surface response, all within the independent particle approximation. We apply these improvements on the Si(111)(1x1):H surface and compare with various experimental spectra from several different sources. We also revisit the three-layer model for the SSHG yield and demonstrate that it provides more accurate results over several, more common, two-layer models. We demonstrate the importance of using properly relaxed coordinates for the theoretical calculations. We conclude that this approach to the calculation of the second-harmonic spectra is versatile and accurate within this level of approximation. This well-characterized surface offers an excellent platform for comparison with theory and allows us to offer this study as an efficient benchmark for this type of calculation.

【 授权许可】

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