TY - JOUR
T1 - Polymorph engineering of CuMO2 (M = Al, Ga, Sc, Y) semiconductors for solar energy applications
T2 - From delafossite to wurtzite
AU - Scanlon, David O.
AU - Walsh, Aron
N1 - Publisher Copyright:
© 2015.
PY - 2015
Y1 - 2015
N2 - 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 0.03eV.
AB - 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 0.03eV.
KW - first-principles materials modelling
KW - polymorphs
KW - semiconductors
KW - solar energy
KW - structure-property relationships
UR - http://www.scopus.com/inward/record.url?scp=84949202670&partnerID=8YFLogxK
U2 - 10.1107/S2052520615018387
DO - 10.1107/S2052520615018387
M3 - Article
AN - SCOPUS:84949202670
SN - 2052-5192
VL - 71
SP - 702
EP - 706
JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
JF - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
ER -