Nitrogen- and fluorine-doped ZrO2: a promising p-n junction for an ultraviolet light-emitting diode

In this work we study the effect of nitrogen (N) and fluorine (F) doping on the electronic properties of ZrO(2) by using ab initio electronic structure calculations. Our calculations show the importance of on-site Coulomb correlation in estimating the correct band gap of ZrO(2). The N and F doping provide hole- and electron-type impurity states in the band gap closer to the top of the valence band and the bottom of the conduction band, respectively. The formation of such impurity states may be exploited in fabricating a p-n junction expected to be useful in making an ultraviolet light-emitting diode.