n-type doping in Cu2O with F, Cl, and Br: A first-principles study

The n-type doping in the cuprous oxide (Cu2O) synthesized from an acidic solution environment has been studied by the first-principles calculations. The dopants of F, Cl, and Br in substitution of an O atom have low formation energies. They present an n-type conduction behavior with donor levels below but close to the bottom of the conduction bands. The Cl dopant has the shallowest donor level among the three halogens. The results are in good agreement with the very recent experimental results. (C) 2012 American Institute of Physics. [doi: 10.1063/1.3677989]