Abstract
ABSTRACTThe possibility of passivating the Si(100) surface by adsorption of Group-VI atoms (S and Se) is investigated through first-principles calculations. The structure of the ideal (1×1) configuration with the Si surface dangling bonds saturated by full monolayer coverage is examined in detail. The Group-VI adsorbates form covalent bonds to the substrate with bond-lengths very close to the sums of the covalent radii. The bond-angles are larger than in bulk configurations of the Group-VI elements. The ideal (1×1) configuration gives rise to a surface electronic state with large dispersion spanning the entire band-gap of Si. Deviations from this configuration by in-phase or out-of-phase tilting of the adsorbate atoms result in energy costs which can give qualitative information on the relative strength of adsorbate-adsorbate and adsorbate-substrate interactions.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
