Atomic and electronic structures of lattice mismatched Cu2O/TiO2 interfaces

Wang, Shuzhi; Kavaipatti, Balasubramaniam; Kim, Sung-Joo; Pan, Xiaoqing; Ramesh, Ramamoorthy; Ager, Joel W.; Wang, Lin-Wang

doi:10.1063/1.4880942

Atomic and electronic structures of lattice mismatched Cu₂O/TiO₂ interfaces

Journal Article · Fri May 30 00:00:00 EDT 2014 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4880942· OSTI ID:1565180

Wang, Shuzhi ^[1]; Kavaipatti, Balasubramaniam ^[2]; Kim, Sung-Joo ^[3]; Pan, Xiaoqing ^[3]; Ramesh, Ramamoorthy ^[4]; Ager, Joel W. ^[5]; Wang, Lin-Wang ^[5]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Google Inc., Mountain View, CA (United States)
Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering; India Inst. of Technology, Bombay (India)
Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Materials Science and Engineering
Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Joint Center of Artificial Photosynthesis, Berkeley, CA (United States)

Heterojunction interfaces between metal oxides are often highly lattice mismatched. The atomic and electronic structures of such interfaces, however, are not well understood. Here, 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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1565180

Alternate ID(s):: OSTI ID: 22300113

Journal Information:: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 21 Vol. 104; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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