Mora-Fonz, D;
Shluger, AL;
(2020)
Modeling of intrinsic electron and hole trapping in crystalline and amorphous ZnO.
Advanced Electronic Materials
, 6
(1)
, Article 1900760. 10.1002/aelm.201900760.
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Abstract
Recent advances in ultrafast liquid quenching and deposition of thin films on cold substrates make growing amorphous (a)‐ZnO films increasingly feasible. The electronic structure and electron and hole trapping properties of amorphous ZnO are predicted using density functional theory (DFT) simulations with a hybrid density functional (h‐DFT). An ensemble of fifty 324‐atom structures is employed to obtain the distribution of structural and electronic properties of a‐ZnO. The results demonstrate that electrons do not localize in a‐ZnO, but holes form deep localized states with average trapping energy of about 0.9 eV. It is also shown that dispersion at the conduction band minimum (CBM) is not affected upon amorphization, suggesting that high electron mobility should be retained. An average value of a‐ZnO band gap of 3.36 eV is calculated with no states splitting into the band gap, which accounts for no substantial detrimental effect on the optical transparency upon amorphization. These findings may have important implications for future applications of a‐ZnO as a transparent conductor and photocatalyst.
| Type: | Article |
|---|---|
| Title: | Modeling of intrinsic electron and hole trapping in crystalline and amorphous ZnO |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1002/aelm.201900760 |
| Publisher version: | https://doi.org/10.1002/aelm.201900760 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | amorphous ZnO, density functional theory, interatomic potentials, transparent conducting oxides, thin films |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices 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 Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10083577 |
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