Segregation of dopant atoms on extended defects in semiconductors

Abstract

We performed a theoretical investigation on the interaction of dopant atoms with extended defects in semiconductors using ab initio total energy calculations. Dopant atoms (donors and acceptors) were found to segregate in stacking faults in silicon and in gallium arsenide, with segregation energies as large as 0.2 eV. A general trend on the electronic properties of segregated dopants in stacking faults is that the donor (or acceptor) electronic energy levels become deeper in the electronic gap, as compared to those levels for the defect in a crystalline site.