Effect of vacancy charge state on positron annihilation in silicon

The charge-state-dependent lattice relaxation of mono-vacancy in silicon is studied using the first-principles pseu- dopotential plane-wave method. We observe that the structural relaxation for the first-neighbor atoms of the mono-vacancy is strongly dependent on its charge state. The difference in total electron density between with and without charge states in mono-vacancy and its relevant change due to the localized positron are also examined by means of first-principles simu- lation, demonstrating the strong interplay between positron and electron. Our calculations reveal that the positron lifetime decreases with absolute charge value increasing.