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Using the first-principles plane-wave pseudopotential method, based on the density function theory, the electron structure and optical properties of GaAs (100) β2(2×4) and GaAs (100) (4×2) reconstructions are calculated. The formation energy of As-richβ2 (2 ×4) reconstruction is minus and the formation energy of Ga-rich (4×2) reconstruction is positive; As-rich β2(2×4) reconstruction is stable and Ga-rich (4×2) reconstruction is unstable. Ga-rich (4×2) reconstruction owns lower work function. The electrons at two reconstructions both move into the bulk and form a band-binding region. Both the absorption and the refleetivity of As-rich β2(2×4) reconstruction are smaller than the Ga-rich (4× 2) reconstruction. As- rich β2(2×4) reconstruction is more benefit for the movement of photos through the surface to emit photoelectrons. 相似文献
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