Energetics for bonding and detachment steps in etching of Si by Cl

Simulation calculations were carried out to investigate the energetics of a dsorption and desorption processes taking place during etching of the Si(10 0) surface by Cl atoms. Clean and fully chlorinated surfaces with step edge s were taken into consideration. Attachment energies of Cl atoms at step ed ge sites and subsequent detachment (etching) energies of SiClx species were calculated. Configurational characteristics of Cl bonded regions were also investigated. Results provide a systematic description of Cl adsorption an d etching processes. (C) 1999 Elsevier Science B.V. All rights reserved.