Electronic Structures of One-dimensional Si Clusters with B and P as Codopants

Abstract

Recent experiments have shown that increased substitutionality of high-concentration acceptor atoms in Si occurs in the presence of donor atoms. The influence of donor atoms on the electronic structures of the acceptor atoms is understandable when the close ion pair formation of both types of atoms is assumed. In the present paper, the electronic structures of one-dimensional (1-D) n-type and p-type Si clusters simultaneously doped with B as acceptor atoms and P as donor atoms were calculated by the ab initio method. The results show that the energy levels of Si clusters with acceptor and donor atoms introduced by codoping become much shallower than those without codoping.