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Polymorph engineering of CuMO2 (M = Al, Ga, Sc, Y) semiconductors for solar energy applications: from delafossite to wurtzite

DOI: 10.1107/S2052520615018387 DOI Help
PMID: 26634726 PMID Help

Authors: David O. Scanlon (University College London; Diamond Light Source) , Aron Walsh (University of Bath)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Acta Crystallographica Section B Structural Science, Crystal Engineering And Materials , VOL 71 (6) , PAGES 702 - 706

State: Published (Approved)
Published: December 2015

Open Access Open Access

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.

Journal Keywords: Polymorphs; Semiconductors; Solar Energy; Structure–Property Relationships; First-Principles Materials Modelling

Subject Areas: Materials, Engineering


Technical Areas: