徐永年, 张开明, 谢希德
理论物理通讯. 1984, 3(3): 269-274.
In the present work, the chemisorption of Ge on GaAs(1lO) was studied by a cluster model using the charge self-consistent extended H ückel method (EHT) and the results thus obtained were compared with those derived from the experiments. It was shown from the calculation that after chemisorption, the substrate tends to relax back to the ideal unrelaxed state, after cleavage. The tilted angle of the As-Ga bond was reduced from the well khown 27° to 10°.The gap states which were driven into both the valence band and the conduction band due to relaxation will-be introduced into the gap after chemisorption. From the calculation of the total energy of the cluster, it was found that the Ge atom could bind to both Ga and As atoms although the binding of the latter was somewhat stronger. The gap states were derived from the p states of Ge and the s and p states of Ga and As atoms. The states will serve as donors and acceptors for p and n type materials respectively . From a comparison with the previous results concerning studies of group Ⅲ and Ⅴ metals on GaAs(110) surface, it seems that the change of surface relaxation after chemisorption might be the origin of gap states and the cause for Fermi level pinningr. The explanation was first put forward by Chen et al . from their experimental studies . The present calculation also gives the core shifts of Ga(3d) and As(3d) of the clean relaxation surfaces with respect to that of the bulk as well as the core shifts of Ga(3d) and As(3d) after the chemisorption of Ge atom. A chemisorption induced state which is attributed to a precursor state for a heterojunction interface state is also obtained at a binding energy near 7eV which is in fairly good agreement with the experimental result.
