Nitrogen and fluorine doped ZrO$_2$: A promising $p$-$n$ junction for ultraviolet light-emitting diode

TL;DR

This study investigates how nitrogen and fluorine doping alter ZrO₂'s electronic properties, creating impurity states that could enable the development of ultraviolet LEDs based on a $p$-$n$ junction.

Contribution

It demonstrates the potential of N and F doping in ZrO₂ to form impurity states suitable for ultraviolet light-emitting diode applications, highlighting the importance of Coulomb correlation.

Findings

N and F doping introduce impurity states near band edges.

Impurity states facilitate $p$-$n$ junction formation for UV LEDs.

On-site Coulomb correlation is crucial for accurate band gap estimation.

Abstract

In the present work we study the effect of nitrogen (N) and fluorine (F) doping in the electronic properties of ZrO$_2$ by using \emph{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 valance band and 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.