We investigated atomic geometry, surface band structure, and differential optical reflectance spectra of the (001) surface of diamond within the semiempirical tight binding theory. The total energy minimization method has been used to determine the equilibrium geometry of the diamond (001) surface. The results show that the (001) surface of diamond relaxes to a (2 x 1) symmetric dimer atomic configuration. Its electronic structure is characterized by the pronounced surface states in the gap. Optical transitions between the surface states on the (001)-(2 x 1) surface of diamond cause an enormous reflectivity in the range near 2.6 eV which reveals strong polarization anisotropy. References: 28
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