Abstract
The mechanism for Cl atom adsorption on GaAs(111)A surfaces is investigated using ab initio Hartree–Fock molecular orbital calculations on specially designed cluster models. The energy-minimized geometry and binding energies are obtained for Cl adsorbed on the (111)A surfaces. Cl is shown to bond to surface Ga atoms and result in (a) a lowering of the occupied surface electronic state energy, (b) a strongly enhanced surface dipole moment, and (c) a profound effect on the surface Ga–As bonding. The different bonding characteristics of Cl and H adsorbed on such surfaces are shown to manifest themselves in the local density of states. Model results are used to explain the observed enhanced photoluminescence response of chlorinated GaAs(111)A surfaces.
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