Electronic and vibrational properties of the As : InP(110) and Sb : InP(110) surfaces

Abstract

We have investigated the atomic geometry, electronic structure, and vibrational properties of the As and Sb deposited InP(110)-(1 X 1) surface by using a combination of the plane-wave pseudopotential method and an adiabatic bond-charge method. For both adsorbates we have used the epitaxially continued layer structure. We have also used an exchange-reacted geometry for the adsorption of As. In general, our results agree well with available experimental measurements as well as recent ab initio calculations. It is found that the As:InP(110)-(1 X 1) and Sb:InP(110)-(1 X 1) systems are characterized by the presence of several phonon modes within the acoustic-optical band gap of bulk InP. The exchange-reacted geometry for As:InP(110) is further characterized by the presence of a clear gap of approximately 10 meV.