Theoretical study of the arsenic-hydrogen complex in silicon

Abstract

The microscopic structure of a complex formed by arsenic, silicon and hydrogen in crystalline silicon has been studied. Density functional calculations with a numerical atomic orbital basis have been performed for a (SiH₃)₃As SIH(Si₃H₅)₃ cluster. The potential energy surface of the passivating hydrogen has been calculated and the vibrational frequencies for hydrogen isotopes have been determined by a numerical integration of the Schrodinger equation. The results are compared to those obtained previously by means of other methods. Furthermore, the influence of gradient corrections to the local density approximation has been investigated.