Open AccessRelation between Surface Composition and Electronic Properties of Native Oxide Films on an Aluminium-Copper Alloy Studied by DFT
Author(s) -
Pascale Cornette,
Dominique Costa,
Philippe Marcus
Publication year - 2020
Publication title -
journal of the electrochemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.258
H-Index - 271
eISSN - 1945-7111
pISSN - 0013-4651
DOI - 10.1149/1945-7111/abc9a1
Subject(s) - work function , oxide , alloy , aluminium , metal , materials science , layer (electronics) , copper , valence (chemistry) , electronic structure , valence band , band gap , aluminum oxide , analytical chemistry (journal) , chemistry , metallurgy , computational chemistry , nanotechnology , optoelectronics , organic chemistry , chromatography
We performed a DFT modelling of Al 2 O 3 (001)/Al(001) and Al 2 O 3 (001)/Al 2 Cu(001) surfaces and of Al(010)/Al 2 Cu(010) interfaces covered with Al 2 O 3 (001). We focus on the electronic properties (work function, valence band and electronic gap) computed for the different models. We show that both on Al and Al 2 Cu, the oxide layer induces a significant increase in work function. The effect of the composition of the first metallic layer underneath the oxide film is also investigated. Cu enrichment under the oxide film induces an increase in work function, however less marked than the one caused by the oxide layer. We show that the work function increase is due to a charge transfer from the interfacial metal layer to the oxide layer. The same result is found at the oxidized Al(010)//Al 2 Cu(010) interface. The work function of the oxidized Al 2 Cu zone is higher than the one of oxidized Al.