Understanding Strain‐Induced Phase Transformations in BiFeO 3 Thin Films

Dixit, Hemant; Beekman, Christianne; Schlepütz, Christian M.; Siemons, Wolter; Yang, Yongsoo; Senabulya, Nancy; Clarke, Roy; Chi, Miaofang; Christen, Hans M.; Cooper, Valentino R.

doi:10.1002/advs.201500041

Title: Understanding Strain‐Induced Phase Transformations in BiFeO ₃ Thin Films

Journal Article · Thu May 28 00:00:00 EDT 2015 · Advanced Science

DOI:https://doi.org/10.1002/advs.201500041· OSTI ID:1342586

Dixit, Hemant ^[1]; Beekman, Christianne ^[1]; Schlepütz, Christian M. ^[2]; Siemons, Wolter ^[1]; Yang, Yongsoo ^[3]; Senabulya, Nancy ^[3]; Clarke, Roy ^[3]; Chi, Miaofang ^[4]; Christen, Hans M. ^[4]; Cooper, Valentino R. ^[1]

Materials Science and Technology Division Oak Ridge National Lab Oak Ridge TN 37831 USA
Advanced Photon Source Argonne National Laboratory Argonne IL 60439 USA
Department of Physics University of Michigan Ann Arbor MI 48109 USA
Center for Nanophase Materials Sciences Oak Ridge National Lab Oak Ridge TN 37830 USA

Experiments demonstrate that under large epitaxial strain a coexisting striped phase emerges in BiFeO ₃ thin films, which comprises a tetragonal‐like ( T ′) and an intermediate S ′ polymorph. It exhibits a relatively large piezoelectric response when switching between the coexisting phase and a uniform T ′ phase. This strain‐induced phase transformation is investigated through a synergistic combination of first‐principles theory and experiments. The results show that the S ′ phase is energetically very close to the T ′ phase, but is structurally similar to the bulk rhombohedral ( R ) phase. By fully characterizing the intermediate S ′ polymorph, it is demonstrated that the flat energy landscape resulting in the absence of an energy barrier between the T ′ and S ′ phases fosters the above‐mentioned reversible phase transformation. This ability to readily transform between the S ′ and T ′ polymorphs, which have very different octahedral rotation patterns and c / a ratios, is crucial to the enhanced piezoelectricity in strained BiFeO ₃ films. Additionally, a blueshift in the band gap when moving from R to S ′ to T ′ is observed. These results emphasize the importance of strain engineering for tuning electromechanical responses or, creating unique energy harvesting photonic structures, in oxide thin film architectures.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; FG02-06ER46273; AC02-06CH11357; AC05-00OR22725

OSTI ID:: 1342586

Alternate ID(s):: OSTI ID: 1212888; OSTI ID: 1214486; OSTI ID: 1401626

Journal Information:: Advanced Science, Journal Name: Advanced Science Vol. 2 Journal Issue: 8; ISSN 2198-3844

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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Cited by: 15 works

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