| dc.contributor.author | SCANLON, DAVID | |
| dc.contributor.author | ALLEN, JEREMY | |
| dc.contributor.author | WATSON, GRAEME WILLIAM | |
| dc.contributor.author | GODINHO, KATHERINE GITANJALI | |
| dc.date.accessioned | 2011-09-13T15:16:20Z | |
| dc.date.available | 2011-09-13T15:16:20Z | |
| dc.date.issued | 2011 | |
| dc.date.submitted | 2011 | en |
| dc.identifier.citation | K G Godinho, B J Morgan, J P Allen, D O Scanlon and G W Watson, Chemical bonding in copper-based transparent conducting oxides: CuMO(2) (M = In, Ga, Sc), JOURNAL OF PHYSICS-CONDENSED MATTER, 23, 33, 334201, 2011 | en |
| dc.identifier.other | Y | |
| dc.description | PUBLISHED | en |
| dc.description.abstract | The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO(2) (M = In, Ga, Sc), are studied using the generalized gradient approximation (GGA) corrected for on-site Coulomb interactions (GGA + U). The bonding and valence band compositions of these materials are investigated, and the origins of changes in the valence band features between group 3 and group 13 cations are discussed. Analysis of the effective masses at the valence and conduction band edge explains the experimentally reported conductivity trends. | en |
| dc.description.sponsorship | The authors would like to acknowledge many fruitful discussions with A Walsh, R G Egdell and K E Smith. This publication has emanated from research conducted with financial support of Science Foundation Ireland: PI grant number 06/IN.1/I92 and 06/IN.1/I92/EC07. We also acknowledge support from the HEA for the PTRLI programs IITAC (Cycle III) and e-INIS (CYCLE IV). All calculations were performed on the IITAC supercomputer as maintained by the Trinity Centre for High Performance Computing (TCHPC) and the Stokes computer, maintained by the Irish Centre for High-End Computing (ICHEC). | en |
| dc.language.iso | en | en |
| dc.publisher | Institute of Physics | en |
| dc.relation.ispartofseries | JOURNAL OF PHYSICS-CONDENSED MATTER; | |
| dc.relation.ispartofseries | 23; | |
| dc.relation.ispartofseries | 33, 334201; | |
| dc.rights | Y | en |
| dc.subject | Condensed matter physics | en |
| dc.subject | thin films | en |
| dc.subject | DENSITY-FUNCTIONAL THEORY | en |
| dc.subject | PULSED-LASER DEPOSITION | en |
| dc.title | Chemical bonding in copper-based transparent conducting oxides: CuMO(2) (M = In, Ga, Sc) | en |
| dc.type | Journal Article | en |
| dc.type.supercollection | scholarly_publications | en |
| dc.type.supercollection | refereed_publications | en |
| dc.identifier.peoplefinderurl | http://people.tcd.ie/watsong | |
| dc.identifier.peoplefinderurl | http://people.tcd.ie/allenje | |
| dc.identifier.peoplefinderurl | http://people.tcd.ie/godinhok | |
| dc.identifier.rssinternalid | 74906 | |
| dc.identifier.rssuri | http://dx.doi.org/10.1088/0953-8984/23/33/334201 | en |
| dc.contributor.sponsor | Science Foundation Ireland | en |
| dc.contributor.sponsorGrantNumber | 06/IN.1/I92/EC07 | en |
| dc.contributor.sponsor | Science Foundation Ireland | en |
| dc.contributor.sponsorGrantNumber | 06/IN.1/I92 | en |
| dc.identifier.uri | http://hdl.handle.net/2262/59411 | |
