Many-Body electronic structure calculations of Eu doped ZnO

TL;DR

This study uses advanced computational methods to analyze the electronic structure of europium-doped zinc oxide, revealing defect-induced optical transitions that align with experimental photoluminescence observations.

Contribution

It provides detailed insights into the electronic states and defect effects in Eu-doped ZnO using DFT and GW calculations, advancing understanding of its optical properties.

Findings

Eu f-states are in the ZnO band gap with Eu in a 2+ charge state.

Intrinsic defects enable intraband f-f transitions in Eu.

Results support observed visible red photoluminescence.

Abstract

The formation energies and electronic structure of europium doped zinc oxide has been determined using DFT and many-body $GW$ methods. In the absence of intrisic defects we find that the europium-$f$ states are located in the ZnO band gap with europium possessing a formal charge of 2+. On the other hand, the presence of intrinsic defects in ZnO allows intraband $f-f$ transitions otherwise forbidden in atomic europium. This result coorroborates with recently observed photoluminescence in the visible red region [1].