Total and surface density of states in CdS semiconductor clusters

The total and partial density of states of different symmetries or at different shells in a fairly large CdS cluster (5305 or diameter 63 Angstrom) are presented Different from many other theoretical calculations on semiconductor clusters, which are mainly interested in the behavior of the near gap states, this work concentrates on the distributions of all electronic states of different symmetry in the energy space and real space. In particular, we found the surface density of states of the CdS clusters calculated here to strongly depend on whether the surface atoms of the cluster are Cd atoms. The results reveal some unique features of the behavior of the total electronic states in semiconductor clusters. (C) 1998 Elsevier Science Ltd. All rights reserved.