A theoretical study of Li as n type dopants for diamond: the role of aggregation

The formation of n-type diamond has proved highly challenging, with the best species to date being the relatively deep phosphorus donor. Theory suggests that interstitial Li may be a superior donor species. In this paper we report the first principles modelling of Li as a donor, and report on the highly energetically favourable aggregation process that limits the likely success for Li-based n-type material.