Insights from simple models for surface states in nanostructures

Abstract

Surface passivation is of great technological importance due to the increasing miniaturisation of electronic devices. It has been known for many years that under certain conditions surface states can form; when they do so in a quantum well (QW) the result is an unbound (i.e., evanescent) state in the QW. Such surface states are generally undesirable, so a good physical understanding of them is important. A simple single-p-orbital valence band model is used with two types of surface passivation to examine surface states in a QW: (1) an energy upshift added to the terminal atoms; and (2) explicit passivation by an s-orbital on each end of the QW. These models show these unbound/evanescent QW states can occur in both models; that in them the wavefunction is bound to the terminal atoms; and that the existence of these states is connected to the effective valence-band offset between the terminal atoms and the bulk QW.