Lutetium-Doped ZnO to Improve Photovoltaic Performance: A First-Principles Study

We investigated the effect of different impurity concentrations of lutetium (Lu)-doped ZnO on its optoelectronic properties utilizing the first principles based on density functional theory. The findings show that 1.85 at.% Lu-ZnO has the smallest lattice distortion and the impurity formation energy is less than zero, with the likelihood of chemical preparation. Analysis of electrical properties revealed that the conductivity of Lu-doped ZnO decreases with increasing impurity concentration and all show n-type semiconductors. Moreover, the spectral data suggested that the transmittivity increases with increasing doping concentration, and optical properties were extremely sensitive to the impurity concentration in the visible region. The current findings will greatly broaden the application of ZnO in photovoltaic devices.