Hybrid-Functional Calculations of the Copper Impurity in Silicon

Abstract

Unsurprisingly, considering its significance to electronics, the impact of copper impurities on the electrical properties of silicon has been widely studied. Surprisingly, there is still marked disagreement, both among and between experiments and calculations. The remarkable disagreement between various theoretical studies is mainly due to the band-gap error in basic versions of density functional theory. This study revisits the problem using the nuanced HSE06 hybrid functional. Its model for the electronic structure of Cu in Si yields results that agree well with experimental transition levels and solubilities.