%0 Journal Article
%K Atoms
%K Heterojunctions
%K Electronic structure
%K Probability density function
%K Coincidence site lattices
%K Conduction-band minimum
%K Density function theory calculations
%K Experimental methods
%K Heterojunction interfaces
%K Interfacial electronic structure
%K Lattice-mismatched
%K Valence-band maximums
%A S Wang
%A B Kavaipatti
%A S.-J Kim
%A X Pan
%A Ramamoorthy Ramesh
%A J .W III
%A L.-W Wang
%B Applied Physics Letters
%D 2014
%G eng
%I American Institute of Physics Inc.
%R 10.1063/1.4880942
%T Atomic and electronic structures of lattice mismatched Cu 2O/TiO2 interfaces
%V 104
%X Heterojunction interfaces between metal oxides are often highly lattice mismatched. The atomic and electronic structures of such interfaces, however, are not well understood. We have synthesized Cu2O/TiO2 heterojunction thin films with 13% lattice mismatch and studied the interface via experimental methods and large-scale density function theory calculations of supercells containing ∼1300 atoms. We find that an interface of epitaxial quality is formed via a coincidence site lattice of 8 Cu2O unit cells matching 9 TiO2 unit cells. Calculations reveal the existence of a dislocation core of the O sublattices at the interface and a random arrangement of one layer of interfacial Cu atoms. The interfacial electronic structure is found to be mostly determined by the interfacial Cu distribution, rather than by the O dislocation core. The conduction band minimum and valence band maximum states are spatially separated, and there is no strongly localized state near the core. © 2014 AIP Publishing LLC.