Band-Gap Reduction in (BiCrO3)m/(BiFeO3)n Superlattices: Designing Low-Band-Gap Ferroelectrics

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.

doi:10.1103/PhysRevApplied.10.044004

Title: Band-Gap Reduction in $(Bi Cr O_{3})_{m} / (Bi Fe O_{3})_{n}$ Superlattices: Designing Low-Band-Gap Ferroelectrics

Abstract

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.

Authors:

Zhang, S. ^[1]; Xiao, H. Y. ^[1]; Peng, S. M. ^[2]; Yang, G. X. ^[2]; Liu, Z. J. ^[3]; Zu, X. T. ^[1]; Li, S. ^[4]; Singh, D. J. ^[5]; Martin, L. W. ^[6]; Qiao, L. ^[7]

Univ. of Electronic Science and Technology of China, Chengdu (China)
Chinese Academy of Engineering Physics, Mianyang (China). Inst. of Nuclear Physics and Chemistry
Lanzhou City Univ., Lanzhou (China)
Univ. of New South Wales, Sydney, NSW (Australia)
Univ. of Missouri, Columbia, MO (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of Electronic Science and Technology of China, Chengdu (China); Univ. of New South Wales, Sydney, NSW (Australia)

Publication Date:: Mon Oct 01 00:00:00 EDT 2018

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC); National Science Foundation (NSF); National Natural Science Foundation of China (NSFC); 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:: 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.

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                    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.  https://doi.org/10.1103/PhysRevApplied.10.044004

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                    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.  https://doi.org/10.1103/PhysRevApplied.10.044004.  https://www.osti.gov/servlets/purl/1605222.

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@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},

  number       = 4,

  volume       = 10,

  place        = {United States},

  year         = {Mon Oct 01 00:00:00 EDT 2018},

  month        = {Mon Oct 01 00:00:00 EDT 2018}

}

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journal, September 2019

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Origin of lowered bandgap in Bi ₂ FeCrO ₆ with alternate stacking of B -site cations by first-principles investigations
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Materials Research Express, Vol. 6, Issue 9
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Nanoscale, Vol. 12, Issue 2
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Physical Review Applied, Vol. 12, Issue 6
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Title: Band-Gap Reduction in (BiCr O 3 ) m /(BiFe O 3 ) n Superlattices: Designing Low-Band-Gap Ferroelectrics

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Substrate influence on the optical and structural properties of pulsed laser deposited BiFeO3 epitaxial films journal, June 2010

Physical aspects of ferroelectric semiconductors for photovoltaic solar energy conversion journal, October 2016

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Heavy Mn-doping effect on spontaneous polarization in ferroelectric BiFeO 3 thin films journal, September 2015

Bulk photovoltaic effect in monodomain BiFeO 3 thin films journal, May 2017

Multiferroic materials based on artificial thin film heterostructures journal, March 2007

Epitaxial growth, structure, and intermixing at the LaAlO 3 / SrTiO 3 interface as the film stoichiometry is varied journal, February 2011

Giant Ferroelectric Polarization Beyond 150 µC/cm 2 in BiFeO 3 Thin Film journal, April 2004

Effect of Epitaxial Strain on the Spontaneous Polarization of Thin Film Ferroelectrics journal, December 2005

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Multiferroism at Room Temperature in BiFeO 3 /BiCrO 3 (111) Artificial Superlattices journal, October 2008

Ab initio calculations of the electronic and optical properties of germanium selenide journal, April 2007

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method journal, January 1997

Microscopic Origin of the Giant Ferroelectric Polarization in Tetragonal-like BiFeO 3 journal, September 2011

High-resolution X-ray luminescence extension imaging journal, February 2021

Ferrimagnetism and spontaneous ordering of transition metals in double perovskite La 2 CrFeO 6 films journal, August 2011

Structural and dielectric properties of artificial PbZrO3/PbTiO3 superlattices grown by pulsed laser deposition journal, March 2005

The impact of crystal symmetry on the electronic structure and functional properties of complex lanthanum chromium oxides journal, January 2013

Strain modulated optical properties in BiFeO 3 thin films journal, October 2013

Ab initiomolecular dynamics for liquid metals journal, January 1993

pn Heterojunctions in NiO:TiO2 composites with type-II band alignment assisting sunlight driven photocatalytic H2 generation journal, February 2018

Band-gap narrowing in α -(Cr x Fe 1- x ) 2 O 3 solid-solution films journal, December 2011

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential journal, June 2009

Optical properties of quasi-tetragonal BiFeO3 thin films journal, March 2010

Multiferroic properties of a BiCrO3/BiFeO3 double-layered thin film prepared by chemical solution deposition journal, June 2015

Dependence of the structures and properties on LaAlO[sub 3] cap layer in LaAlO[sub 3]∕BaTiO[sub 3] superlattices journal, January 2008

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The ferroelectric photovoltaic effect of BiCrO3/BiFeO3 bilayer composite films journal, September 2016

Optical properties of epitaxial BiFeO 3 thin films grown on LaAlO 3 journal, January 2015

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Electronic and optical properties of NbO2 journal, December 2014

Evidence for Room-Temperature Multiferroicity in a Compound with a Giant Axial Ratio journal, May 2009

Reduced leakage current in BiFeO3–BiCrO3 nanocomposite films formed by chemical solution deposition journal, September 2010

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Photovoltaic effects in BiFeO3 journal, August 2009

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Energy band gap and optical properties of lithium niobate from ab initio calculations journal, November 2013

Photovoltaic and photo-capacitance effects in ferroelectric BiFeO 3 thin film journal, May 2017

The Impacts of Cation Stoichiometry and Substrate Surface Quality on Nucleation, Structure, Defect Formation, and Intermixing in Complex Oxide Heteroepitaxy-LaCrO 3 on SrTiO 3 (001) journal, January 2013

Atomic Structure of Highly Strained BiFeO 3 Thin Films journal, January 2012

Development of Carbon-ZrO2 composites with high performance as visible-light photocatalysts journal, November 2017

Ferroelectric solar cells based on inorganic–organic hybrid perovskites journal, January 2015

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First-principles study of the electronic and optical properties of CuXS 2 (X = Al, Ga, In) and AgGaS 2 ternary compounds journal, November 2009

Photovoltaic Properties of Multiferroic BiFeO 3 /BiCrO 3 Heterostructures journal, February 2014

First-principles study of spontaneous polarization in multiferroic Bi Fe O 3 journal, January 2005

First-Principles Calculation of the Bulk Photovoltaic Effect in Bismuth Ferrite journal, December 2012

First-principles predictions of low-energy phases of multiferroic BiFeO 3 journal, March 2011

Revisiting the Optical Band Gap in Epitaxial BiFeO 3 Thin Films journal, December 2017

Controlling magnetism with multiferroics journal, October 2007

Band Alignment, Built-In Potential, and the Absence of Conductivity at the LaCrO 3 / SrTiO 3 ( 001 ) Heterojunction journal, November 2011

A mechanism for the 150 µC cm−2 polarization of BiFeO3 films based on first-principles calculations and new structural data journal, January 2006

Antiferroelectricity in multiferroic BiCrO3 epitaxial films journal, October 2006

The origin of enhanced optical absorption of the BiFeO 3 /ZnO heterojunction in the visible and terahertz regions journal, January 2015

First-Principles Study of BiFeO 3 Films with Giant Polarization and Its Dependence on Structural Parameters journal, July 2006

Elastic properties of tetragonal BiFeO 3 from first-principles calculations journal, May 2013

Arising applications of ferroelectric materials in photovoltaic devices journal, January 2014

Properties of the ferroelectric visible light absorbing semiconductors: Sn 2 P 2 S 6 and Sn 2 P 2 Se 6 journal, December 2017

Title: Band-Gap Reduction in $(Bi Cr O_{3})_{m} / (Bi Fe O_{3})_{n}$ Superlattices: Designing Low-Band-Gap Ferroelectrics

Generalized Gradient Approximation Made Simple
journal, October 1996

Substrate influence on the optical and structural properties of pulsed laser deposited BiFeO3 epitaxial films
journal, June 2010

Physical aspects of ferroelectric semiconductors for photovoltaic solar energy conversion
journal, October 2016

Optical absorption and spectral photoconductivity in α-(Fe _{1− x} Cr _x ) ₂ O ₃ solid-solution thin films
journal, September 2013

A Strain-Driven Morphotropic Phase Boundary in BiFeO₃
journal, November 2009

Optical Absorption and Band Gap Reduction in (Fe _{1– x} Cr _x ) ₂ O ₃ Solid Solutions: A First-Principles Study
journal, November 2013

Ferroelectricity driven magnetism at domain walls in LaAlO3/PbTiO3 superlattices
journal, August 2015

Bandgap tuning of multiferroic oxide solar cells
journal, November 2014

Photovoltaic Effects in Polarized Polycrystalline BiFeO3 Films
journal, July 2015

High temperature neutron diffraction studies of 0.9BiFeO3–0.1PbTiO3
journal, May 2009

Photovoltaics with Ferroelectrics: Current Status and Beyond
journal, May 2016

Enhanced magnetism in epitaxial BiFeO3∕BiCrO3 multiferroic heterostructures
journal, November 2007

Orbital controlled band gap engineering of tetragonal BiFeO ₃ for optoelectronic applications
journal, January 2018

Ferroelectric photovoltaic response to structural transformations in doped BiFeO3 derivative thin films
journal, September 2016

Band gap engineering of wurtzite and zinc-blende GaN/AlN superlattices from first principles
journal, November 2010

Heavy Mn-doping effect on spontaneous polarization in ferroelectric BiFeO ₃ thin films
journal, September 2015

Bulk photovoltaic effect in monodomain BiFeO ₃ thin films
journal, May 2017

Multiferroic materials based on artificial thin film heterostructures
journal, March 2007

Epitaxial growth, structure, and intermixing at the ${LaAlO}_{3}$ / ${SrTiO}_{3}$ interface as the film stoichiometry is varied
journal, February 2011

Giant Ferroelectric Polarization Beyond 150 µC/cm ² in BiFeO ₃ Thin Film
journal, April 2004

Effect of Epitaxial Strain on the Spontaneous Polarization of Thin Film Ferroelectrics
journal, December 2005

Thermodynamic instability at the stoichiometric LaAlO ₃ / SrTiO ₃ (001) interface
journal, July 2010

Bulk photovoltaic effect in noncentrosymmetric crystals
journal, July 2001

Multiferroism at Room Temperature in BiFeO ₃ /BiCrO ₃ (111) Artificial Superlattices
journal, October 2008

Ab initio calculations of the electronic and optical properties of germanium selenide
journal, April 2007

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997

Microscopic Origin of the Giant Ferroelectric Polarization in Tetragonal-like ${BiFeO}_{3}$
journal, September 2011

High-resolution X-ray luminescence extension imaging
journal, February 2021

Ferrimagnetism and spontaneous ordering of transition metals in double perovskite La $_{2}$ CrFeO $_{6}$ films
journal, August 2011

Structural and dielectric properties of artificial PbZrO3/PbTiO3 superlattices grown by pulsed laser deposition
journal, March 2005

The impact of crystal symmetry on the electronic structure and functional properties of complex lanthanum chromium oxides
journal, January 2013

Strain modulated optical properties in BiFeO ₃ thin films
journal, October 2013

Ab initiomolecular dynamics for liquid metals
journal, January 1993

pn Heterojunctions in NiO:TiO2 composites with type-II band alignment assisting sunlight driven photocatalytic H2 generation
journal, February 2018

Band-gap narrowing in α -(Cr _x Fe _1- _x ) ₂ O ₃ solid-solution films
journal, December 2011

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009

Optical properties of quasi-tetragonal BiFeO3 thin films
journal, March 2010

Multiferroic properties of a BiCrO3/BiFeO3 double-layered thin film prepared by chemical solution deposition
journal, June 2015

Dependence of the structures and properties on LaAlO[sub 3] cap layer in LaAlO[sub 3]∕BaTiO[sub 3] superlattices
journal, January 2008

Short-circuit photocurrent in epitaxial lead zirconate-titanate thin films
journal, March 2007

Enhancement of ferroelectric polarization in layered BaZrO3/BaTiO3 superlattices
journal, January 2016

Applications of ferroelectrics in photovoltaic devices
journal, October 2016

Structural stability, elastic and electronic properties of zincblende (GaN)1/(ZnO)1 superlattice: Modified Becke–Johnson exchange potential
journal, March 2014

The ferroelectric photovoltaic effect of BiCrO3/BiFeO3 bilayer composite films
journal, September 2016

Optical properties of epitaxial BiFeO ₃ thin films grown on LaAlO ₃
journal, January 2015

Calculation of the Kohn-Sham potential and its discontinuity for a model-semiconductor
journal, September 1985

Electronic and optical properties of NbO2
journal, December 2014

Evidence for Room-Temperature Multiferroicity in a Compound with a Giant Axial Ratio
journal, May 2009

Reduced leakage current in BiFeO3–BiCrO3 nanocomposite films formed by chemical solution deposition
journal, September 2010

Long-range Ni/Mn structural order in epitaxial double perovskite ${La}_{2} {NiMnO}_{6}$ thin films
journal, June 2009

Correlations between tetragonality, polarization, and ionic displacement in ${PbTiO}_{3}$ -derived ferroelectric perovskite solid solutions
journal, October 2010

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Ferroelectric and antiferroelectric coupling in superlattices of paraelectric perovskites at room temperature
journal, July 2003

Photovoltaic effects in BiFeO3
journal, August 2009

Specific features in the band structure and linear and nonlinear optical susceptibilities of ${La}_{2} Ca B_{10} O_{19}$ crystals
journal, June 2007

Energy band gap and optical properties of lithium niobate from ab initio calculations
journal, November 2013

Photovoltaic and photo-capacitance effects in ferroelectric BiFeO ₃ thin film
journal, May 2017

The Impacts of Cation Stoichiometry and Substrate Surface Quality on Nucleation, Structure, Defect Formation, and Intermixing in Complex Oxide Heteroepitaxy-LaCrO ₃ on SrTiO ₃ (001)
journal, January 2013

Atomic Structure of Highly Strained ${BiFeO}_{3}$ Thin Films
journal, January 2012

Development of Carbon-ZrO2 composites with high performance as visible-light photocatalysts
journal, November 2017

Ferroelectric solar cells based on inorganic–organic hybrid perovskites
journal, January 2015

Magnetic and electronic properties of ordered double-perovskite La $_{2}$ VMnO $_{6}$ thin films
journal, October 2011

First-principles study of the electronic and optical properties of CuXS ₂ (X = Al, Ga, In) and AgGaS ₂ ternary compounds
journal, November 2009

Photovoltaic Properties of Multiferroic BiFeO ₃ /BiCrO ₃ Heterostructures
journal, February 2014

First-principles study of spontaneous polarization in multiferroic $Bi Fe O_{3}$
journal, January 2005

First-Principles Calculation of the Bulk Photovoltaic Effect in Bismuth Ferrite
journal, December 2012

First-principles predictions of low-energy phases of multiferroic BiFeO $_{3}$
journal, March 2011

Revisiting the Optical Band Gap in Epitaxial BiFeO ₃ Thin Films
journal, December 2017

Controlling magnetism with multiferroics
journal, October 2007

Band Alignment, Built-In Potential, and the Absence of Conductivity at the ${LaCrO}_{3} / {SrTiO}_{3} (001)$ Heterojunction
journal, November 2011

A mechanism for the 150 µC cm⁻² polarization of BiFeO₃ films based on first-principles calculations and new structural data
journal, January 2006

Antiferroelectricity in multiferroic BiCrO3 epitaxial films
journal, October 2006

The origin of enhanced optical absorption of the BiFeO ₃ /ZnO heterojunction in the visible and terahertz regions
journal, January 2015

First-Principles Study of BiFeO ₃ Films with Giant Polarization and Its Dependence on Structural Parameters
journal, July 2006

Elastic properties of tetragonal BiFeO ₃ from first-principles calculations
journal, May 2013

Arising applications of ferroelectric materials in photovoltaic devices
journal, January 2014

Properties of the ferroelectric visible light absorbing semiconductors: ${Sn}_{2} P_{2} S_{6}$ and ${Sn}_{2} P_{2} {Se}_{6}$
journal, December 2017

Superior Properties of Energetically Stable La _2/3 Sr _1/3 MnO ₃ /Tetragonal BiFeO ₃ Multiferroic Superlattices
journal, May 2015

Multiferroic nanocrystalline BiFeO<SUB align="right">3 and BiCrO<SUB align="right">3 thin films prepared by ion beam sputtering
journal, January 2017