@article{33419,
  keywords = {Atoms, Heterojunctions, Electronic structure, Probability density function, Coincidence site lattices, Conduction-band minimum, Density function theory calculations, Experimental methods, Heterojunction interfaces, Interfacial electronic structure, Lattice-mismatched, Valence-band maximums},
  author = {S Wang and B Kavaipatti and S.-J Kim and X Pan and Ramamoorthy Ramesh and J .W III and L.-W Wang},
  title = {Atomic and electronic structures of lattice mismatched Cu 2O/TiO2 interfaces},
  abstract = {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.},
  year = {2014},
  journal = {Applied Physics Letters},
  volume = {104},
  number = {21},
  publisher = {American Institute of Physics Inc.},
  issn = {00036951},
  doi = {10.1063/1.4880942},
  note = {cited By 4},
  language = {eng},
}