Lennard-Jones Centre for Computational Materials Science

An interfacial complex in ZnO and its influence on charge transport

Carlsson, JM and Domingos, HS and Bristowe, PD and Hellsing, B (2003) An interfacial complex in ZnO and its influence on charge transport. Physical Review Letters, 91. ISSN 0031-9007

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The segregation of native defects and Bi impurities to a high-angle grain boundary in ZnO is studied by first-principles calculations. It is found that the presence of Bi-Zn increases the concentration of native defects of acceptor type in the grain boundary. This leads to the formation of a Bi-Zn+V-Zn+O-i interfacial complex under O-rich conditions and exhibits a localized acceptor state. This state, which is different from that of the isolated impurity, gives the grain boundary p-type character and when embedded between n-type ZnO grains is consistent with the double Schottky barrier model for Bi-doped ZnO varistors.

Item Type: Article
Uncontrolled Keywords: grain-boundaries OXYGEN 1st-principles point-defects
Depositing User: Unnamed user with email sms67@eng.cam.ac.uk
Date Deposited: 05 Mar 2014 14:41
Last Modified: 17 Jun 2021 15:41
DOI: 10.1103/Physrevlett.91.165506

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