Polymorph engineering of CuMO2 (M = Al, Ga, Sc, Y) semiconductors for solar energy applications: from delafossite to wurtzite
Author(s)
Scanlon, DO
Walsh, A
Type
Journal Article
Abstract
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.
Date Issued
2015-11-07
Date Acceptance
2015-10-01
Citation
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2015, 71 (6), pp.702-706
ISSN
2052-5206
Publisher
International Union of Crystallography
Start Page
702
End Page
706
Journal / Book Title
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume
71
Issue
6
Subjects
Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Crystallography
Chemistry
polymorphs
semiconductors
solar energy
structure-property relationships
first-principles materials modelling
THIN-FILMS
CUGAO2
SRCU2O2
CUALO2
OXIDES
structure–property relationships
Publication Status
Published