Understanding Strain‐Induced Phase Transformations in BiFeO 3 Thin Films
Abstract
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, creatingmore »
- Authors:
-
- 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
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1342586
- Alternate Identifier(s):
- OSTI ID: 1212888; OSTI ID: 1214486; OSTI ID: 1401626
- Grant/Contract Number:
- AC02-05CH11231; FG02-06ER46273; AC02-06CH11357; AC05-00OR22725
- Resource Type:
- Published Article
- Journal Name:
- Advanced Science
- Additional Journal Information:
- Journal Name: Advanced Science Journal Volume: 2 Journal Issue: 8; Journal ID: ISSN 2198-3844
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- Germany
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; multiferroic BiFeO₃; phase coexistence; piezoelectric response; solid-state nudged elastic band method; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Dixit, Hemant, Beekman, Christianne, Schlepütz, Christian M., Siemons, Wolter, Yang, Yongsoo, Senabulya, Nancy, Clarke, Roy, Chi, Miaofang, Christen, Hans M., and Cooper, Valentino R. Understanding Strain‐Induced Phase Transformations in BiFeO 3 Thin Films. Germany: N. p., 2015.
Web. doi:10.1002/advs.201500041.
Dixit, Hemant, Beekman, Christianne, Schlepütz, Christian M., Siemons, Wolter, Yang, Yongsoo, Senabulya, Nancy, Clarke, Roy, Chi, Miaofang, Christen, Hans M., & Cooper, Valentino R. Understanding Strain‐Induced Phase Transformations in BiFeO 3 Thin Films. Germany. https://doi.org/10.1002/advs.201500041
Dixit, Hemant, Beekman, Christianne, Schlepütz, Christian M., Siemons, Wolter, Yang, Yongsoo, Senabulya, Nancy, Clarke, Roy, Chi, Miaofang, Christen, Hans M., and Cooper, Valentino R. Thu .
"Understanding Strain‐Induced Phase Transformations in BiFeO 3 Thin Films". Germany. https://doi.org/10.1002/advs.201500041.
@article{osti_1342586,
title = {Understanding Strain‐Induced Phase Transformations in BiFeO 3 Thin Films},
author = {Dixit, Hemant and Beekman, Christianne and Schlepütz, Christian M. and Siemons, Wolter and Yang, Yongsoo and Senabulya, Nancy and Clarke, Roy and Chi, Miaofang and Christen, Hans M. and Cooper, Valentino R.},
abstractNote = {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.},
doi = {10.1002/advs.201500041},
journal = {Advanced Science},
number = 8,
volume = 2,
place = {Germany},
year = {Thu May 28 00:00:00 EDT 2015},
month = {Thu May 28 00:00:00 EDT 2015}
}
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