n-type doping in $Cu_{2}O$ by halogen impurities: a first-principles study*

The present work focuses on first-principles calculations on n- type doping by F, Cl, and Br impurities in $Cu_{2}O$ under solution-grown environments. From the formation energy point of view, the substitution of oxygen in $Cu_{2}O$ is favored over the interstitial sites. The electronic structures after doping are carefully studied.