DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Enhancing ferroelectric photovoltaic effect by polar order engineering

Journal Article · · Science Advances
ORCiD logo [1];  [2]; ORCiD logo [3];  [1]; ORCiD logo [4];  [5];  [5];  [6];  [7];  [8];  [1]; ORCiD logo [4]; ORCiD logo [1]
  1. Nanyang Technological Univ. (Singapore)
  2. Univ. of Pennsylvania, Philadelphia, PA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Soochow Univ., Suzhou (China)
  4. Univ. of Pennsylvania, Philadelphia, PA (United States)
  5. Shanghai Univ., Shanghai (China)
  6. National Univ. of Singapore (Singapore); GLOBALFOUNDRIES, Albany, NY (United States)
  7. National Univ. of Singapore (Singapore)
  8. Nanyang Technological Univ. (Singapore); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Ferroelectric materials for photovoltaics have sparked great interest because of their switchable photoelectric responses and above-bandgap photovoltages that violate conventional photovoltaic theory. However, their relatively low photocurrent and power conversion efficiency limit their potential application in solar cells. To improve performance, conventional strategies focus mainly on narrowing the bandgap to better match the solar spectrum, leaving the fundamental connection between polar order and photovoltaic effect largely overlooked. We report large photovoltaic enhancement by A-site substitutions in a model ferroelectric photovoltaic material, BiFeO3. As revealed by optical measurements and supported by theoretical calculations, the enhancement is accompanied by the chemically driven rotational instability of the polarization, which, in turn, affects the charge transfer at the band edges and drives a direct-to-indirect bandgap transition, highlighting the strong coupling between polarization, lattice, and orbital order parameters in ferroelectrics. In conclusion, polar order engineering thus provides an additional degree of freedom to further boost photovoltaic efficiency in ferroelectrics and related materials.

Research Organization:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE; USDOE Office of Science (SC)
Grant/Contract Number:
AC05-76RL01830; AC02-05CH11231
OSTI ID:
1471238
Alternate ID(s):
OSTI ID: 1478347
Journal Information:
Science Advances, Vol. 4, Issue 7; ISSN 2375-2548
Publisher:
AAASCopyright Statement
Country of Publication:
United States
Language:
English

References (78)

Evolution of crystal structure and ferroic properties of La-doped BiFeO3 ceramics near the rhombohedral-orthorhombic phase boundary journal April 2013
Optical band gap of BiFeO3 grown by molecular-beam epitaxy journal April 2008
Ultrafast carrier dynamics and radiative recombination in multiferroic BiFeO 3 journal June 2012
Structural phase transitions of the metal oxide perovskites SrTiO 3 , LaAlO 3 , and LaTiO 3 studied with a screened hybrid functional journal January 2013
Polarity control of carrier injection at ferroelectric/metal interfaces for electrically switchable diode and photovoltaic effects journal September 2011
Bandgap tuning of multiferroic oxide solar cells journal November 2014
Role of domain walls in the abnormal photovoltaic effect in BiFeO3 journal November 2013
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Surface Space-Charge Layers in Barium Titanate journal May 1956
Gap-state engineering of visible-light-active ferroelectrics for photovoltaic applications journal August 2017
Structural Evolution of the BiFeO 3 −LaFeO 3 System journal January 2011
Wide bandgap tunability in complex transition metal oxides by site-specific substitution journal January 2012
Effect of lanthanum doping on tetragonal-like BiFe O 3 with mixed-phase domain structures journal October 2014
Temperature dependent photoexcited carrier dynamics in multiferroic BiFeO 3 film: A hidden phase transition journal April 2014
Theory of Electron Band Tails and the Urbach Optical-Absorption Edge journal October 1986
Bulk photovoltaic effect in noncentrosymmetric crystals journal July 2001
Ultrahigh strain and piezoelectric behavior in relaxor based ferroelectric single crystals journal August 1997
Evidence of bulk photovoltaic effect and large tensor coefficient in ferroelectric BiFeO 3 thin films journal September 2011
Physics and Applications of Bismuth Ferrite journal June 2009
Chemical Substitution-Induced Ferroelectric Polarization Rotation in BiFeO3 journal March 2011
Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3 journal April 2015
Massive band gap variation in layered oxides through cation ordering journal January 2015
Optical Properties and Electronic Structure of Amorphous Germanium journal January 1966
Charge transfer transitions in multiferroic BiFeO 3 and related ferrite insulators journal June 2009
Structural transitions and complex domain structures across a ferroelectric-to-antiferroelectric phase boundary in epitaxial Sm-doped BiFeO 3 thin films journal July 2009
Lead halide perovskites: Crystal-liquid duality, phonon glass electron crystals, and large polaron formation journal October 2017
Switchable Ferroelectric Diode and Photovoltaic Effect in BiFeO 3 journal February 2009
First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics journal September 2012
Composition-driven structural phase transitions in rare-earth-doped bifeo3 ceramics: a review journal January 2015
Phonon softening and direct to indirect band gap crossover in strained single-layer MoSe 2 journal March 2013
Temperature-dependent dielectric function of bulk SrTiO 3 : Urbach tail, band edges, and excitonic effects journal February 2016
What Is Moving in Hybrid Halide Perovskite Solar Cells? journal February 2016
The Long-Wavelength Edge of Photographic Sensitivity and of the Electronic Absorption of Solids journal December 1953
High‐voltage bulk photovoltaic effect and the photorefractive process in LiNbO 3 journal August 1974
Direct–indirect character of the bandgap in methylammonium lead iodide perovskite journal October 2016
Theory of the bulk photovoltaic effect in pure crystals journal May 1981
Bulk Photovoltaic Effect at Visible Wavelength in Epitaxial Ferroelectric BiFeO 3 Thin Films journal April 2010
Bulk photovoltaic effect in BaTiO3 journal October 1975
Anisotropic optical properties of rhombohedral and tetragonal thin film BiFeO 3 phases journal August 2015
Dielectric Response: Answer to Many Questions in the Methylammonium Lead Halide Solar Cell Absorbers journal May 2017
Photoconductivity in BiFeO3 thin films journal March 2008
Designed nonlocal pseudopotentials for enhanced transferability journal May 1999
Mechanism of the Switchable Photovoltaic Effect in Ferroelectric BiFeO3 journal June 2011
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
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal April 2008
First-principles investigation of the structural phases and enhanced response properties of the BiFeO 3 -LaFeO 3 multiferroic solid solution journal February 2012
Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials journal November 2013
Band structure and optical transitions in LaFeO 3 : theory and experiment journal November 2014
Above-bandgap voltages from ferroelectric photovoltaic devices journal January 2010
Tip-enhanced photovoltaic effects in bismuth ferrite journal March 2011
Universal Behavior and Electric-Field-Induced Structural Transition in Rare-Earth-Substituted BiFeO3 journal March 2010
Non-volatile memory based on the ferroelectric photovoltaic effect journal June 2013
Optimized pseudopotentials journal January 1990
Band gap and Schottky barrier heights of multiferroic BiFeO3 journal March 2007
Theory of Electron Band Tails and the Urbach Optical-Absorption Edge journal December 1986
Lead halide perovskites: Crystal-liquid duality, phonon glass electron crystals, and large polaron formation text January 2017
Direct-indirect character of the bandgap in methylammonium lead iodide perovskite. text January 2017
Ultrafast carrier dynamics and radiative recombination in multiferroic BiFeO$_{3}$ text January 2012
First principles calculations of the Shift Current Bulk Photovoltaic Effect in Ferroelectrics text January 2012
Structural Phase Transitions of the Metal Oxide Perovskites SrTiO3, LaAlO3 and LaTiO3 Studied with a Screened Hybrid Functional text January 2012
Revealing the role of organic cations in hybrid halide perovskites CH3NH3PbI3 text January 2014
Anisotropic optical properties of rhombohedral and tetragonal thin film BiFeO$_3$ phases text January 2015
Designed nonlocal pseudopotentials for enhanced transferability preprint January 1997
Mechanism of the Switchable Photovoltaic Effect in Ferroelectric BiFeO3 journal June 2011
Dielectric Response: Answer to Many Questions in the Methylammonium Lead Halide Solar Cell Absorbers journal May 2017
Optical Properties and Electronic Structure of Amorphous Germanium journal January 1966
Evolution of crystal structure and ferroic properties of La-doped BiFeO3 ceramics near the rhombohedral-orthorhombic phase boundary journal April 2013
What Is Moving in Hybrid Halide Perovskite Solar Cells? journal February 2016
Tip-enhanced photovoltaic effects in bismuth ferrite journal March 2011
Wide bandgap tunability in complex transition metal oxides by site-specific substitution journal January 2012
Non-volatile memory based on the ferroelectric photovoltaic effect journal June 2013
Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3 journal April 2015
Band structure and optical transitions in LaFeO 3 : theory and experiment journal November 2014
Lead halide perovskites: Crystal-liquid duality, phonon glass electron crystals, and large polaron formation journal October 2017
Switchable Ferroelectric Diode and Photovoltaic Effect in BiFeO 3 journal February 2009
Direct-indirect character of the bandgap in methylammonium lead iodide perovskite. text January 2017
First principles calculations of the Shift Current Bulk Photovoltaic Effect in Ferroelectrics text January 2012

Cited By (17)

Conjuncted Pyro‐Piezoelectric Effect for Self‐Powered Simultaneous Temperature and Pressure Sensing journal June 2019
Functional Oxides for Photoneuromorphic Engineering: Toward a Solar Brain journal June 2019
Optically Controlled Abnormal Photovoltaic Current Modulation with Temperature in BiFeO 3 journal February 2019
Perovskites with d-block metals for solar energy applications journal January 2019
Piezo–pyro–photoelectric effects induced coupling enhancement of charge quantity in BaTiO 3 materials for simultaneously scavenging light and vibration energies journal January 2019
High performance bulk photovoltaics in narrow-bandgap centrosymmetric ultrathin films journal January 2020
Controllable defect driven symmetry change and domain structure evolution in BiFeO 3 with enhanced tetragonality journal January 2019
Improved ferroelectric properties and band-gap tuning in BiFeO 3 films via substitution of Mn journal January 2019
Enhanced photovoltaic effect in Bi 2 FeMo 0.7 Ni 0.3 O 6 ferroelectric thin films by tuning the thickness journal January 2020
Polarization controlled photovoltaic and self-powered photodetector characteristics in Pb-free ferroelectric thin film journal January 2019
Self-polarization effect on large photovoltaic response in lead free ferroelectric 0.5Ba(Zr 0.2 Ti 0.8 )O 3 -0.5(Ba 0.7 Ca 0.3 )TiO 3 epitaxial film journal December 2018
Large photovoltaic response in rare-earth doped BiFeO 3 polycrystalline thin films near morphotropic phase boundary composition journal April 2019
Photovoltaic, photo-impedance, and photo-capacitance effects of the flexible (111) BiFeO 3 film journal September 2019
Enhanced pyroelectric properties of Bi 1−x La x FeO 3 thin films journal November 2019
Tailoring the photovoltaic effect in (1 1 1) oriented BiFeO 3 /LaFeO 3 superlattices journal December 2019
A Ferroelectric-Photovoltaic Effect in SbSI Nanowires journal April 2019
Tailoring the photovoltaic effect in (111) oriented BiFeO3/LaFeO3 superlattices text January 2020