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Optical Reflectivity of the Si(111)-(2×1) Surface — The Role of the Electron–Hole Interaction

✍ Scribed by Rohlfing, M. ;Louie, S. G.

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
164 KB
Volume
175
Category
Article
ISSN
0031-8965

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✦ Synopsis

We calculate the optical reflectivity of the Si( 111)-(2Â1) surface from first principles. To this end, we first calculate the quasiparticle band structure of the surface within the GW approximation for the electronic self energy. The band structure exhibits two surface bands inside the fundamental bulk band gap. Thereafter the electron±hole interaction is computed for transitions between the relevant bands, the Bethe-Salpeter equation for coupled electron±hole excitations is solved and the optical response is evaluated. In the energy range below the fundamental bulk band gap, the reflectivity spectrum is dominated by a surface exciton at 0.43 eV with an excitonic binding energy of 0.26 eV. Our calculated spectrum is in very good agreement with experimental data from differential reflectivity spectroscopy.

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