N-type doping via avoiding the stabilization ofDXcenters in InP quantum dots

Abstract

We demonstrate that it is preferable to dope III-V semiconductor nanocrystals by $n$-type anion substitution as opposed to cation substitution. Specifically, we show the dopability of zinc-blende nanocrystals is more efficient when the dopants are placed at the anion site as quantified by formation energies and the stabilization of $DX$-like defect centers. Our results are based on first-principles calculations of InP quantum dots by using a real-space implementation of density-functional theory and pseudopotentials.