Vacancy charging on Si(1 1 1)-(7 × 7) investigated by density functional theory |
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| Authors: | Kapil DevEG Seebauer |
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| Institution: | Department of Chemical Engineering, University of Illinois, 600 S. Mathews, Urbana, IL 61801, USA |
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| Abstract: | The structure and energetics of charged vacancies on Si(1 1 1)-(7 × 7) are investigated using density functional theory calculations supplemented by estimates of ionization entropy. The calculations predict multiple possible charge states for the unfaulted edge vacancy in the adatom layer, although the −2 state is most stable on real Si(1 1 1) surfaces for which the Fermi level lies near the middle of the band gap. |
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| Keywords: | Silicon Single crystal surfaces Surface defects Adatoms Density functional calculations Surface diffusion |
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