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Title: Band-Gap Reduction in ( Bi Cr O 3 ) m / ( Bi Fe O 3 ) n Superlattices: Designing Low-Band-Gap Ferroelectrics

Abstract

Ferroelectric BiFeO 3 is promising for photovoltaic applications, especially in regard to the exploitation of ferroelectric photovoltaic effects for charge separation. However, its large band gap limits efficient sunlight absorption. Here, we demonstrate a new strategy to effectively tune the band gap of tetragonal BiFeO 3 via superlattice structuring with the ferroelectric BiCrO 3. The (BiCrO 3) m/(BiFeO 3) n superlattices are found to exhibit conventional ferroelectric properties, but low fundamental band gaps, smaller than either of the parent materials. First-principles calculations reveal that the unexpected band-gap reduction is induced by charge reconstruction due to lattice strain, octahedral distortion, and polarization discontinuity at the BiCrO3-BiFeO 3 interfaces. Ultimately, these results provide a new strategy, in the form of superlattice structuring, which could open the door to the creation of efficient ferroelectric photovoltaics.

Authors:
 [1];  [1];  [2];  [2];  [3];  [1];  [4];  [5];  [6];  [7]
  1. Univ. of Electronic Science and Technology of China, Chengdu (China)
  2. Chinese Academy of Engineering Physics, Mianyang (China). Inst. of Nuclear Physics and Chemistry
  3. Lanzhou City Univ., Lanzhou (China)
  4. Univ. of New South Wales, Sydney, NSW (Australia)
  5. Univ. of Missouri, Columbia, MO (United States)
  6. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  7. Univ. of Electronic Science and Technology of China, Chengdu (China); Univ. of New South Wales, Sydney, NSW (Australia)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF); National Natural Science Foundation of China (NNSFC); NSAF Joint Foundation of China
OSTI Identifier:
1605222
Alternate Identifier(s):
OSTI ID: 1475237
Grant/Contract Number:  
AC02-05CH11231; U1530129; DMR-1608938; 1174044; NCET-11-0906
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review Applied
Additional Journal Information:
Journal Volume: 10; Journal Issue: 4; Journal ID: ISSN 2331-7019
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Band gap tuning; BiFeO3; Superlattice; Density functional theory

Citation Formats

Zhang, S., Xiao, H. Y., Peng, S. M., Yang, G. X., Liu, Z. J., Zu, X. T., Li, S., Singh, D. J., Martin, L. W., and Qiao, L. Band-Gap Reduction in (BiCrO3)m/(BiFeO3)n Superlattices: Designing Low-Band-Gap Ferroelectrics. United States: N. p., 2018. Web. doi:10.1103/PhysRevApplied.10.044004.
Zhang, S., Xiao, H. Y., Peng, S. M., Yang, G. X., Liu, Z. J., Zu, X. T., Li, S., Singh, D. J., Martin, L. W., & Qiao, L. Band-Gap Reduction in (BiCrO3)m/(BiFeO3)n Superlattices: Designing Low-Band-Gap Ferroelectrics. United States. doi:10.1103/PhysRevApplied.10.044004.
Zhang, S., Xiao, H. Y., Peng, S. M., Yang, G. X., Liu, Z. J., Zu, X. T., Li, S., Singh, D. J., Martin, L. W., and Qiao, L. Mon . "Band-Gap Reduction in (BiCrO3)m/(BiFeO3)n Superlattices: Designing Low-Band-Gap Ferroelectrics". United States. doi:10.1103/PhysRevApplied.10.044004. https://www.osti.gov/servlets/purl/1605222.
@article{osti_1605222,
title = {Band-Gap Reduction in (BiCrO3)m/(BiFeO3)n Superlattices: Designing Low-Band-Gap Ferroelectrics},
author = {Zhang, S. and Xiao, H. Y. and Peng, S. M. and Yang, G. X. and Liu, Z. J. and Zu, X. T. and Li, S. and Singh, D. J. and Martin, L. W. and Qiao, L.},
abstractNote = {Ferroelectric BiFeO3 is promising for photovoltaic applications, especially in regard to the exploitation of ferroelectric photovoltaic effects for charge separation. However, its large band gap limits efficient sunlight absorption. Here, we demonstrate a new strategy to effectively tune the band gap of tetragonal BiFeO3 via superlattice structuring with the ferroelectric BiCrO3. The (BiCrO3)m/(BiFeO3)n superlattices are found to exhibit conventional ferroelectric properties, but low fundamental band gaps, smaller than either of the parent materials. First-principles calculations reveal that the unexpected band-gap reduction is induced by charge reconstruction due to lattice strain, octahedral distortion, and polarization discontinuity at the BiCrO3-BiFeO3 interfaces. Ultimately, these results provide a new strategy, in the form of superlattice structuring, which could open the door to the creation of efficient ferroelectric photovoltaics.},
doi = {10.1103/PhysRevApplied.10.044004},
journal = {Physical Review Applied},
issn = {2331-7019},
number = 4,
volume = 10,
place = {United States},
year = {2018},
month = {10}
}

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