
You have already added 0 works in your ORCID record related to the merged Research product.
You have already added 0 works in your ORCID record related to the merged Research product.
<script type="text/javascript">
<!--
document.write('<div id="oa_widget"></div>');
document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=undefined&type=result"></script>');
-->
</script>
Polymorph engineering of CuMO2 (M = Al, Ga, Sc, Y) semiconductors for solar energy applications: from delafossite to wurtzite

The cuprous oxide based ternary delafossite semiconductors have been well studied in the context of p-type transparent conducting oxides. CuAlO2, CuGaO2 and CuInO2 represent a homologous series where the electronic properties can be tuned over a large range. The optical transparency of these materials has been associated with dipole forbidden transitions, which are related to the linear O—Cu—O coordination motif. The recent demonstration that these materials can be synthesized in tetrahedral structures (wurtzite analogues of the chalcopyrite lattice) opens up a new vista of applications. We investigate the underlying structure–property relationships (for Group 3 and 13 metals), from the perspective of first-principles materials modelling, towards developing earth-abundant photoactive metal oxides. All materials studied possess indirect fundamental band gaps ranging from 1 to 2 eV, which are smaller than their delafossite counterparts, although in all cases the difference between direct and indirect band gaps is less than 0.03 eV.
- University College London United Kingdom
- University of Bath United Kingdom
- Imperial College London United Kingdom
- Bath Spa University United Kingdom
first-principles materials modelling, Chemistry, Multidisciplinary, solar energy, semiconductors, Energy Materials, CUALO2, THIN-FILMS, structure-property relationships, OXIDES, Multidisciplinary, Science & Technology, Crystallography, CUGAO2, structure–property relationships, SRCU2O2, 500, polymorphs, 620, Chemistry, Physical Sciences
first-principles materials modelling, Chemistry, Multidisciplinary, solar energy, semiconductors, Energy Materials, CUALO2, THIN-FILMS, structure-property relationships, OXIDES, Multidisciplinary, Science & Technology, Crystallography, CUGAO2, structure–property relationships, SRCU2O2, 500, polymorphs, 620, Chemistry, Physical Sciences
citations This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).11 popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.Top 10% influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).Average impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.Top 10%
