Anisotropic optical response of the diamond (111)-2X1 surface

[摘要] The optical properties of the 2x1 reconstruction of the diamond (111) surface are investigated. The electronic structure and optical properties of the surface are studied using a microscopic tight-binding approach. We calculate the dielectric response describing the surface region and investigate the origin of the electronic transitions involving surface and bulk states. A large anisotropy in the surface dielectric response appears as a consequence of the asymmetric reconstruction on the surface plane, which gives rise to the zigzag Pandey chains. The results are presented in terms of the reflectance anisotropy and electron energy loss spectra. While our results are in good agreement with available experimental data, additional experiments are proposed in order to unambiguously determine the surface electronic structure of this interesting surface.

[关键词] MOLECULAR-DYNAMICS SIMULATIONS;DANGLING-BOND BAND;1ST-PRINCIPLES CALCULATIONS;MICROSCOPIC CALCULATION;ELECTRONIC-STRUCTURE;CHAIN MODEL;111 SURFACE;X 1);FIELD;RECONSTRUCTION