Role of n-Type Codopants on Enhancing p-Type Dopants Incorporation in p-Type Codoped Znse

Abstract

AbstractWe propose materials design for the fabrication of low-resistivity p-type ZnSe crystals using a new doping method which involves simultaneous codoping of both n- and p-type dopants, based on the ab initio electronic band structure calculations. We have clarified that while doping of acceptor dopants, Lizn and Nse, leads to the destabilization of the ionic charge distributions in p-type ZnSe crystals, doping of donor dopants, Inzn, ClSe or ISe gives rise to n-type doped ZnSe with high donor concentration due to a large decrease in the Madelung energy. The codoping of the n- and p-type dopants (the ratio of their concentrations is 1:2) enhances the incorporation of the acceptors in p-type ZnSe crystals due to a decrease in the Madelung energy, resulting in the formation of the p-n-p complexes which occupy nearest-neighbor sites. It results in an increase in the net carrier densities and the hole mobility due to a change in the scattering mechanism from that caused by long-range Coulomb scatters to that by short-range dipole-like ones