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

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.

arXiv comment7 pages, 3 figures, to appear in J. Phys.: Condens. Matter

References in corpus (11)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Amorphous ZrO2 from Ab-initio molecular dynamics: Structural, electronic and dielectric properties
• Unraveling the Jahn-Teller effect in Mn doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional
• Magnetism in C or N-doped MgO and ZnO: density-functional study of impurity pairs
• Multipole decomposition of LDA+$U$ energy and its application to actinides compounds
• Revisiting the Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional
• Ferromagnetic spin coupling of 2p-impurities in band insulators stabilized by intersite Coulomb interaction: Nitrogen-doped MgO
• Electronic structure and Jahn-Teller effect in GaN:Mn and ZnS:Cr
• Effect of non-magnetic impurities on the magnetic states of anatase TiO${}_2$
• Electronic and magnetic properties of a quasi-one-dimensional spin chain system, Sr${}_3$NiRhO${}_6$