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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

Journal Article · · Physical Review Applied

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.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0001299
OSTI ID:
1566679
Journal Information:
Physical Review Applied, Vol. 10, Issue 4; ISSN 2331-7019
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

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