Role of Cl or I Codoping in Li-Doping Enhancement in ZnSe

Abstract

We propose the doping of Cl or In species into p-type ZnSe crystals doped with Li, a Zn-substituting species, in order to fabricate low-resistivity p-type ZnSe crystals, based on ab initio electronic band structure calculations. The simultaneous codoping of a Cl or I donor and a Li acceptor enhances Li incorporation in p-type ZnSe crystals due to a strong interaction between donors and acceptors with a decrease in the Madelung energy, resulting in the formation of p-n-p complexes that occupy the nearest-neighbor sites.