Ab initio investigations of the F-doped ZnO transparent conducting oxide

First-principles density functional theory calculations were carried out to study the structural, electronic, optical and electrical properties of fluorine-doped zinc oxide in detail. Fluorine substitutions of the oxygen sites create shallow donors derived mainly from the orbital 2p of fluorine. Additionally, the calculated optical properties reveal that the energy band gap gradually expands when increasing the fluorine doping level, which leads to a blue-shift in the optical transparency. More interestingly, the electrical conductivity is significantly enhanced after fluorine doping. (paper)