Hou, Q;
Buckeridge, J;
Walsh, A;
Xie, Z;
Lu, Y;
Keal, TW;
Guan, J;
... Sokol, AA; + view all
(2021)
The Interplay of Interstitial and Substitutional Copper in Zinc Oxide.
Frontiers in Chemistry
, 9
, Article 780935. 10.3389/fchem.2021.780935.
Preview |
Text
fchem-09-780935.pdf - Published Version Download (2MB) | Preview |
Abstract
Cu impurities are reported to have significant effects on the electrical and optical properties of bulk ZnO. In this work, we study the defect properties of Cu in ZnO using hybrid quantum mechanical/molecular mechanical (QM/MM)–embedded cluster calculations based on a multi-region approach that allows us to model defects at the true dilute limit, with polarization effects described in an accurate and consistent manner. We compute the electronic structure, energetics, and geometries of Cu impurities, including substitutional and interstitial configurations, and analyze their effects on the electronic structure. Under ambient conditions, CuZn is the dominant defect in the d9 state and remains electronically passive. We find that, however, as we approach typical vacuum conditions, the interstitial Cu defect becomes significant and can act as an electron trap.
| Type: | Article |
|---|---|
| Title: | The Interplay of Interstitial and Substitutional Copper in Zinc Oxide |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.3389/fchem.2021.780935 |
| Publisher version: | https://doi.org/10.3389/fchem.2021.780935 |
| Language: | English |
| Additional information: | Copyright © 2021 Hou, Buckeridge, Walsh, Xie, Lu, Keal, Guan, Woodley, Catlow and Sokol. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. |
| Keywords: | zinc oxide, copper, hybrid QM/MM, dopant, defects |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10141203 |
Archive Staff Only
 |
View Item |
