Al adatom migration from the H-terminated to the bare area on Si 111/surfaces

Ab initio quantum chemical calculations with density functional theory have been performed to investigate the migration process of Al adatom on the partially H-terminated Si 111.surfaces. The transfer of Al adatom from H-terminated to bare Si area has been revealed to proceed spontaneously. The potential energy barrier during the Al migration on the H-terminated monohydride Si 111. surface has been confirmed to be extremely small. Further, the potential energy monotonously decrease without any activation energy barrier as transferring of Al adatom from the H-terminated to the bare area on Si 111.surface. The stabilization energy due to the Al adatom migration from H-terminated area to the T4 site on bare Si area is estimated to be 3.6 eV. q1998 Elsevier Science B.V. All rights reserved