Scanlon, DO;
Watson, GW;
(2011)
Uncovering the complex behavior of hydrogen in Cu2O.
Physical Review Letters
, 106
(18)
, Article 186403. 10.1103/PhysRevLett.106.186403.
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Abstract
The behavior of hydrogen in p-type Cu(2)O has been reported to be quite unusual. Muon experiments have been unable to ascertain the preferential hydrogen site within the Cu(2)O lattice, and indicate that hydrogen causes an electrically active level near the middle of the band gap, whose nature, whether accepting or donating, is not known. In this Letter, we use screened hybrid-density-functional theory to study the nature of hydrogen in Cu(2)O, and identify for the first time the "quasiatomic" site adopted by hydrogen in Cu(2)O. We show that hydrogen will always act as a hole killer in p-type Cu(2)O, and is one likely cause of the low performance of Cu(2)O solar cell devices.
| Type: | Article |
|---|---|
| Title: | Uncovering the complex behavior of hydrogen in Cu2O. |
| Location: | US |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.106.186403 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.106.186403 |
| Language: | English |
| Additional information: | © 2011 American Physical Society |
| 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-pp.ucl.ac.uk/id/eprint/1395988 |
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