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Optical properties of structurally relaxed<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">Si</mml:mi><mml:mo>/</mml:mo><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">SiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>superlattices: The role of bonding at interfaces
We have constructed microscopic, structurally relaxed atomistic models of $\mathrm{Si}/{\mathrm{SiO}}_{2}$ superlattices. The structural distortion and oxidation-state characteristics of the interface Si atoms are examined in detail. The role played by the interface Si suboxides in raising the band gap and producing dispersionless energy bands is established. The suboxide atoms are …