Rich variety of defects in ZnO via an attractive interaction between O-vacancies and Zn-interstitials

TL;DR

This paper investigates how strong attractive interactions between oxygen vacancies and zinc interstitials in ZnO increase defect formation, significantly contributing to its n-type conductivity, especially at high defect concentrations.

Contribution

It reveals the role of defect interactions in ZnO's electrical properties, highlighting the importance of defect pairing in defect formation energy reduction.

Findings

Enhanced formation of O-vacancies and Zn-interstitials due to defect attraction

Significant reduction in defect formation energies at high defect concentrations

Defect interactions as a key factor in n-type conductivity of ZnO

Abstract

As the concentration of intrinsic defects becomes sufficiently high in O-deficient ZnO, interactions between defects lead to a significant reduction in their formation energies. We show that the formation of both O-vacancies and Zn-interstitials becomes significantly enhanced by a strong attractive interaction between them, making these defects an important source of n-type conductivity in ZnO.