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Title: Bandgap Engineering of Stable Lead-Free Oxide Double Perovskites for Photovoltaics

 [1];  [1]; ORCiD logo [1];  [2]
  1. Soochow Institute for Energy and Materials InnovationS (SIEMIS), College of Physics, Optoelectronics and Energy & Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006 China, Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies, Soochow University, Suzhou 215006 China
  2. Department of Physics & Astronomy, and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo OH 43606 USA
Publication Date:
Sponsoring Org.:
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Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Advanced Materials
Additional Journal Information:
Journal Name: Advanced Materials Journal Volume: 30 Journal Issue: 15; Journal ID: ISSN 0935-9648
Wiley Blackwell (John Wiley & Sons)
Country of Publication:

Citation Formats

Sun, Qingde, Wang, Jing, Yin, Wan-Jian, and Yan, Yanfa. Bandgap Engineering of Stable Lead-Free Oxide Double Perovskites for Photovoltaics. Germany: N. p., 2018. Web. doi:10.1002/adma.201705901.
Sun, Qingde, Wang, Jing, Yin, Wan-Jian, & Yan, Yanfa. Bandgap Engineering of Stable Lead-Free Oxide Double Perovskites for Photovoltaics. Germany. doi:10.1002/adma.201705901.
Sun, Qingde, Wang, Jing, Yin, Wan-Jian, and Yan, Yanfa. Tue . "Bandgap Engineering of Stable Lead-Free Oxide Double Perovskites for Photovoltaics". Germany. doi:10.1002/adma.201705901.
title = {Bandgap Engineering of Stable Lead-Free Oxide Double Perovskites for Photovoltaics},
author = {Sun, Qingde and Wang, Jing and Yin, Wan-Jian and Yan, Yanfa},
abstractNote = {},
doi = {10.1002/adma.201705901},
journal = {Advanced Materials},
number = 15,
volume = 30,
place = {Germany},
year = {2018},
month = {3}

Journal Article:
Free Publicly Available Full Text
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DOI: 10.1002/adma.201705901

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Cited by: 9 works
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Works referenced in this record:

Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals
journal, March 2016

  • Volonakis, George; Filip, Marina R.; Haghighirad, Amir Abbas
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 7
  • DOI: 10.1021/acs.jpclett.6b00376

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Thermal motion in SrTiO 3 at room temperature: Anharmonic or disordered?
journal, January 1978

Band structure engineering of semiconductors for enhanced photoelectrochemical water splitting: The case of TiO 2
journal, July 2010

Electronic properties of random alloys: Special quasirandom structures
journal, November 1990

Growth and structure of wide-gap insulator films on SrTiO3
journal, December 2003

Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides
journal, July 2001

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
journal, May 2009

  • Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo
  • Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051
  • DOI: 10.1021/ja809598r

Interface engineering of highly efficient perovskite solar cells
journal, July 2014

Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites
journal, June 2017

  • Meng, Weiwei; Wang, Xiaoming; Xiao, Zewen
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 13
  • DOI: 10.1021/acs.jpclett.7b01042

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

High temperature structural studies of Ba2BiTaO6
journal, March 2005

Cs 2 InAgCl 6 : A New Lead-Free Halide Double Perovskite with Direct Band Gap
journal, January 2017

  • Volonakis, George; Haghighirad, Amir Abbas; Milot, Rebecca L.
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 4
  • DOI: 10.1021/acs.jpclett.6b02682

Anomalous Alloy Properties in Mixed Halide Perovskites
journal, October 2014

  • Yin, Wan-Jian; Yan, Yanfa; Wei, Su-Huai
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 21
  • DOI: 10.1021/jz501896w

High-temperature phase transitions in SrHfO 3
journal, August 1999

  • Kennedy, Brendan J.; Howard, Christopher J.; Chakoumakos, Bryan C.
  • Physical Review B, Vol. 60, Issue 5
  • DOI: 10.1103/PhysRevB.60.2972

Inverse Design of High Absorption Thin-Film Photovoltaic Materials
journal, August 2012

  • Yu, Liping; Kokenyesi, Robert S.; Keszler, Douglas A.
  • Advanced Energy Materials, Vol. 3, Issue 1
  • DOI: 10.1002/aenm.201200538

Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation
journal, February 2017

  • Zhao, Xin-Gang; Yang, Ji-Hui; Fu, Yuhao
  • Journal of the American Chemical Society, Vol. 139, Issue 7
  • DOI: 10.1021/jacs.6b09645

High-temperature phase transitions in SrZrO 3
journal, February 1999

  • Kennedy, Brendan J.; Howard, Christopher J.; Chakoumakos, Bryan C.
  • Physical Review B, Vol. 59, Issue 6
  • DOI: 10.1103/PhysRevB.59.4023

Cu–In Halide Perovskite Solar Absorbers
journal, May 2017

  • Zhao, Xin-Gang; Yang, Dongwen; Sun, Yuanhui
  • Journal of the American Chemical Society, Vol. 139, Issue 19
  • DOI: 10.1021/jacs.7b02120

Strong Covalency-Induced Recombination Centers in Perovskite Solar Cell Material CH 3 NH 3 PbI 3
journal, October 2014

  • Agiorgousis, Michael L.; Sun, Yi-Yang; Zeng, Hao
  • Journal of the American Chemical Society, Vol. 136, Issue 41
  • DOI: 10.1021/ja5079305

Synthesis and Structure of BiCa2VO6
journal, April 1998

  • Radosavljevic, I.; Evans, J. S. O.; Sleight, A. W.
  • Journal of Solid State Chemistry, Vol. 137, Issue 1
  • DOI: 10.1006/jssc.1997.7741

Device Performance of the Mott Insulator LaVO 3 as a Photovoltaic Material
journal, June 2015

Predicting Phonon Properties from Equilibrium Molecular Dynamics Simulations
journal, January 2014

Unique Properties of Halide Perovskites as Possible Origins of the Superior Solar Cell Performance
journal, May 2014

Formability of ABX 3 ( X = F, Cl, Br, I) halide perovskites
journal, November 2008

  • Li, Chonghea; Lu, Xionggang; Ding, Weizhong
  • Acta Crystallographica Section B Structural Science, Vol. 64, Issue 6
  • DOI: 10.1107/S0108768108032734

Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties
journal, July 2013

  • Stoumpos, Constantinos C.; Malliakas, Christos D.; Kanatzidis, Mercouri G.
  • Inorganic Chemistry, Vol. 52, Issue 15, p. 9019-9038
  • DOI: 10.1021/ic401215x

Materials Processing Routes to Trap-Free Halide Perovskites
journal, October 2014

  • Buin, Andrei; Pietsch, Patrick; Xu, Jixian
  • Nano Letters, Vol. 14, Issue 11
  • DOI: 10.1021/nl502612m

Halide perovskite materials for solar cells: a theoretical review
journal, January 2015

  • Yin, Wan-Jian; Yang, Ji-Hui; Kang, Joongoo
  • Journal of Materials Chemistry A, Vol. 3, Issue 17
  • DOI: 10.1039/C4TA05033A

DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations
journal, December 2017

A2B′B″O6 perovskites: A review
journal, May 2015

Band Gaps of the Lead-Free Halide Double Perovskites Cs 2 BiAgCl 6 and Cs 2 BiAgBr 6 from Theory and Experiment
journal, June 2016

  • Filip, Marina R.; Hillman, Samuel; Haghighirad, Amir Abbas
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 13
  • DOI: 10.1021/acs.jpclett.6b01041

Titanium Dioxide Nanomaterials:  Synthesis, Properties, Modifications, and Applications
journal, July 2007

  • Chen, Xiaobo; Mao, Samuel S.
  • Chemical Reviews, Vol. 107, Issue 7
  • DOI: 10.1021/cr0500535

Fast Neutron Effects in Tetragonal Barium Titanate
journal, May 1957

  • Wittels, M. C.; Sherrill, F. A.
  • Journal of Applied Physics, Vol. 28, Issue 5
  • DOI: 10.1063/1.1722811

Ab initio calculation of phonon dispersions in semiconductors
journal, March 1991

  • Giannozzi, Paolo; de Gironcoli, Stefano; Pavone, Pasquale
  • Physical Review B, Vol. 43, Issue 9
  • DOI: 10.1103/PhysRevB.43.7231

Chemical Structures and Performance of Perovskite Oxides
journal, July 2001

  • Pena, M.; Fierro, J.
  • Chemical Reviews, Vol. 101, Issue 7, p. 1981-2018
  • DOI: 10.1021/cr980129f

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

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

  • Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
  • Reviews of Modern Physics, Vol. 73, Issue 2
  • DOI: 10.1103/RevModPhys.73.515

Unusual defect physics in CH 3 NH 3 PbI 3 perovskite solar cell absorber
journal, February 2014

  • Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa
  • Applied Physics Letters, Vol. 104, Issue 6
  • DOI: 10.1063/1.4864778

Sequential deposition as a route to high-performance perovskite-sensitized solar cells
journal, July 2013

  • Burschka, Julian; Pellet, Norman; Moon, Soo-Jin
  • Nature, Vol. 499, Issue 7458, p. 316-319
  • DOI: 10.1038/nature12340

Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide
journal, October 2015

Organometallic Halide Perovskites: Sharp Optical Absorption Edge and Its Relation to Photovoltaic Performance
journal, March 2014

  • De Wolf, Stefaan; Holovsky, Jakub; Moon, Soo-Jin
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 6
  • DOI: 10.1021/jz500279b

Beyond methylammonium lead iodide: prospects for the emergent field of ns 2 containing solar absorbers
journal, January 2017

  • Ganose, Alex M.; Savory, Christopher N.; Scanlon, David O.
  • Chemical Communications, Vol. 53, Issue 1
  • DOI: 10.1039/C6CC06475B

Review of recent progress in chemical stability of perovskite solar cells
journal, December 2014

  • Niu, Guangda; Guo, Xudong; Wang, Liduo
  • Journal of Materials Chemistry A, Vol. 3, Issue 17, p. 8970-8980
  • DOI: 10.1039/C4TA04994B

Ground-state structures and the random-state energy of the Madelung lattice
journal, December 1990

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

First principles phonon calculations in materials science
journal, November 2015

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials
journal, February 2012

Long-Range Balanced Electron- and Hole-Transport Lengths in Organic-Inorganic CH3NH3PbI3
journal, October 2013

Intrinsic Instability of Cs 2 In(I)M(III)X 6 (M = Bi, Sb; X = Halogen) Double Perovskites: A Combined Density Functional Theory and Experimental Study
journal, April 2017

  • Xiao, Zewen; Du, Ke-Zhao; Meng, Weiwei
  • Journal of the American Chemical Society, Vol. 139, Issue 17
  • DOI: 10.1021/jacs.7b02227

Efficient planar heterojunction perovskite solar cells by vapour deposition
journal, September 2013

  • Liu, Mingzhen; Johnston, Michael B.; Snaith, Henry J.
  • Nature, Vol. 501, Issue 7467, p. 395-398
  • DOI: 10.1038/nature12509

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites
journal, October 2012

Self-consistent G W calculations for semiconductors and insulators
journal, June 2007

Crystal structure of double oxides of the perovskite type
journal, March 1946

Cs 2 AgBiX 6 (X = Br, Cl): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors
journal, February 2016

Incorporation of rubidium cations into perovskite solar cells improves photovoltaic performance
journal, September 2016

Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials
journal, November 2013

  • Grinberg, Ilya; West, D. Vincent; Torres, Maria
  • Nature, Vol. 503, Issue 7477, p. 509-512
  • DOI: 10.1038/nature12622

Kesterite Thin-Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4
journal, March 2012

  • Walsh, Aron; Chen, Shiyou; Wei, Su-Huai
  • Advanced Energy Materials, Vol. 2, Issue 4
  • DOI: 10.1002/aenm.201100630

Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells
journal, March 1961

  • Shockley, William; Queisser, Hans J.
  • Journal of Applied Physics, Vol. 32, Issue 3, p. 510-519
  • DOI: 10.1063/1.1736034

Band Edge Electronic Structure of BiVO 4 : Elucidating the Role of the Bi s and V d Orbitals
journal, February 2009

  • Walsh, Aron; Yan, Yanfa; Huda, Muhammad N.
  • Chemistry of Materials, Vol. 21, Issue 3
  • DOI: 10.1021/cm802894z

Die Berechnung optischer und elektrostatischer Gitterpotentiale
journal, January 1921

Thermodynamic Stability Trend of Cubic Perovskites
journal, October 2017

  • Sun, Qingde; Yin, Wan-Jian
  • Journal of the American Chemical Society, Vol. 139, Issue 42
  • DOI: 10.1021/jacs.7b09379

A Bismuth-Halide Double Perovskite with Long Carrier Recombination Lifetime for Photovoltaic Applications
journal, February 2016

  • Slavney, Adam H.; Hu, Te; Lindenberg, Aaron M.
  • Journal of the American Chemical Society, Vol. 138, Issue 7
  • DOI: 10.1021/jacs.5b13294

Classification of Lattice Defects in the Kesterite Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 Earth-Abundant Solar Cell Absorbers
journal, February 2013

Dynamic stabilization of cubic Ca Si O 3 perovskite at high temperatures and pressures from ab initio molecular dynamics
journal, March 2014

Efficient carrier transport in halide perovskites: theoretical perspectives
journal, January 2014

Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskites
journal, August 2016

Perowskit- und Fluoritphasen in den Systemen ZrO2?LaO1,5?MgO und ZrO2?LaO1,5?CaO
journal, December 1956

  • Rabenau, Albrecht
  • Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 288, Issue 3-4
  • DOI: 10.1002/zaac.19562880311

Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells?
journal, October 2016

Structural phase transition and octahedral tilting in the calcium titanate perovskite CaTiO3
journal, March 2009