On understanding bandgap bowing and optoelectronic quality in Pb–Sn alloy hybrid perovskites

Rajagopal, Adharsh; Stoddard, Ryan J.; Hillhouse, Hugh W.; Jen, Alex K. -Y.

doi:10.1039/C9TA05308E

Title: On understanding bandgap bowing and optoelectronic quality in Pb–Sn alloy hybrid perovskites

Journal Article · 09 July 2019 · Journal of Materials Chemistry. A

DOI: https://doi.org/10.1039/C9TA05308E · OSTI ID:1529021

^[1]; Stoddard, Ryan J. ^[2]; Hillhouse, Hugh W. ^[2]; Jen, Alex K. -Y. ^[3]

Department of Materials Science and Engineering, University of Washington, Seattle, USA
Department of Chemical Engineering, Molecular Engineering and Sciences Institute, University of Washington, Seattle, USA
Department of Materials Science and Engineering, University of Washington, Seattle, USA, Department of Materials Science & Engineering

Experimental insights regarding bandgap evolution in hybrid perovskite alloys and the optimal small-bandgap absorber composition desired for next-generation perovskite tandems.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: EE0006710; EE0008563

OSTI ID:: 1529021

Journal Information:: Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Vol. 7 Journal Issue: 27; ISSN 2050-7488

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 55 works

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References (68)

Chemical Management for Colorful, Efficient, and Stable Inorganic–Organic Hybrid Nanostructured Solar Cells Noh, Jun Hong; Im, Sang Hyuk; Heo, Jin Hyuck Nano Letters, Vol. 13, Issue 4, p. 1764-1769 https://doi.org/10.1021/nl400349b	journal	March 2013
Stabilizing Perovskite Structures by Tuning Tolerance Factor: Formation of Formamidinium and Cesium Lead Iodide Solid-State Alloys Li, Zhen; Yang, Mengjin; Park, Ji-Sang Chemistry of Materials, Vol. 28, Issue 1 https://doi.org/10.1021/acs.chemmater.5b04107	journal	December 2015
Hybrid organic—inorganic perovskites: low-cost semiconductors with intriguing charge-transport properties Brenner, Thomas M.; Egger, David A.; Kronik, Leeor Nature Reviews Materials, Vol. 1, Issue 1 https://doi.org/10.1038/natrevmats.2015.7	journal	January 2016
Overcoming the Photovoltage Plateau in Large Bandgap Perovskite Photovoltaics Rajagopal, Adharsh; Stoddard, Ryan J.; Jo, Sae Byeok Nano Letters, Vol. 18, Issue 6 https://doi.org/10.1021/acs.nanolett.8b01480	journal	May 2018
Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting Amat, Anna; Mosconi, Edoardo; Ronca, Enrico Nano Letters, Vol. 14, Issue 6 https://doi.org/10.1021/nl5012992	journal	May 2014
Homogenized halides and alkali cation segregation in alloyed organic-inorganic perovskites Correa-Baena, Juan-Pablo; Luo, Yanqi; Brenner, Thomas M. Science, Vol. 363, Issue 6427 https://doi.org/10.1126/science.aah5065	journal	February 2019
Disorder effects on the density of states of the II-VI semiconductor alloys Hg 0.5 Cd 0.5 Te, Cd 0.5 Zn 0.5 Te, and Hg 0.5 Zn 0.5 Te Wei, Su-Huai; Zunger, Alex Physical Review B, Vol. 43, Issue 2 https://doi.org/10.1103/PhysRevB.43.1662	journal	January 1991
Dynamic Stereochemical Activity of the Sn ²⁺ Lone Pair in Perovskite CsSnBr ₃ Fabini, Douglas H.; Laurita, Geneva; Bechtel, Jonathon S. Journal of the American Chemical Society, Vol. 138, Issue 36 https://doi.org/10.1021/jacs.6b06287	journal	September 2016
Methylammonium-free, high-performance, and stable perovskite solar cells on a planar architecture Turren-Cruz, Silver-Hamill; Hagfeldt, Anders; Saliba, Michael Science, Vol. 362, Issue 6413 https://doi.org/10.1126/science.aat3583	journal	October 2018
Synthetic Approaches for Halide Perovskite Thin Films Dunlap-Shohl, Wiley A.; Zhou, Yuanyuan; Padture, Nitin P. Chemical Reviews, Vol. 119, Issue 5 https://doi.org/10.1021/acs.chemrev.8b00318	journal	November 2018
Thermodynamic stability of mixed Pb:Sn methyl-ammonium halide perovskites: Thermodynamic stability of M−0.35exA0.35ex(Pb:Sn)X3 Korshunova, Ksenia; Winterfeld, Lars; Beenken, Wichard J. D. physica status solidi (b), Vol. 253, Issue 10 https://doi.org/10.1002/pssb.201600136	journal	June 2016
Band alignment of the hybrid halide perovskites CH ₃ NH ₃ PbCl ₃ , CH ₃ NH ₃ PbBr ₃ and CH ₃ NH ₃ PbI ₃ Butler, Keith T.; Frost, Jarvist M.; Walsh, Aron Materials Horizons, Vol. 2, Issue 2 https://doi.org/10.1039/C4MH00174E	journal	January 2015
Bandgap Optimization of Perovskite Semiconductors for Photovoltaic Applications Xiao, Zewen; Zhou, Yuanyuan; Hosono, Hideo Chemistry - A European Journal, Vol. 24, Issue 10 https://doi.org/10.1002/chem.201705031	journal	January 2018
Improved efficiency and stability of Pb–Sn binary perovskite solar cells by Cs substitution Liu, Xiao; Yang, Zhibin; Chueh, Chu-Chen Journal of Materials Chemistry A, Vol. 4, Issue 46 https://doi.org/10.1039/C6TA07712A	journal	January 2016
Detailed balance limit of the efficiency of tandem solar cells Vos, A. De Journal of Physics D: Applied Physics, Vol. 13, Issue 5 https://doi.org/10.1088/0022-3727/13/5/018	journal	May 1980
A re-examination of the relationship between lattice strain, octahedral tilt angle and octahedral strain in rhombohedral perovskites Thomas, N. W. Acta Crystallographica Section B Structural Science, Vol. 52, Issue 6 https://doi.org/10.1107/S0108768196009214	journal	December 1996
Theory of electronic structure evolution in GaAsN and GaPN alloys Kent, P. R. C.; Zunger, Alex Physical Review B, Vol. 64, Issue 11 https://doi.org/10.1103/PhysRevB.64.115208	journal	August 2001
Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites Lee, Jung-Hoon; Bristowe, Nicholas C.; Lee, June Ho Chemistry of Materials, Vol. 28, Issue 12 https://doi.org/10.1021/acs.chemmater.6b00968	journal	June 2016
Electronic structure of ZnS, ZnSe, ZnTe, and their pseudobinary alloys Bernard, James E.; Zunger, Alex Physical Review B, Vol. 36, Issue 6 https://doi.org/10.1103/PhysRevB.36.3199	journal	August 1987
Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas Journal of the American Chemical Society, Vol. 139, Issue 32 https://doi.org/10.1021/jacs.7b04981	journal	August 2017
Short- and long-range-order effects on the electronic properties of III-V semiconductor alloys Mäder, Kurt A.; Zunger, Alex Physical Review B, Vol. 51, Issue 16 https://doi.org/10.1103/PhysRevB.51.10462	journal	April 1995
Mechanism of Tin Oxidation and Stabilization by Lead Substitution in Tin Halide Perovskites Leijtens, Tomas; Prasanna, Rohit; Gold-Parker, Aryeh ACS Energy Letters, Vol. 2, Issue 9 https://doi.org/10.1021/acsenergylett.7b00636	journal	August 2017
Electronic structure and density of states of the random Al 0.5 Ga 0.5 As, GaAs 0.5 P 0.5 , and Ga 0.5 In 0.5 As semiconductor alloys Magri, Rita; Froyen, Sverre; Zunger, Alex Physical Review B, Vol. 44, Issue 15 https://doi.org/10.1103/PhysRevB.44.7947	journal	October 1991
Toward Long-Term Stability: Single-Crystal Alloys of Cesium-Containing Mixed Cation and Mixed Halide Perovskite Chen, Liang; Tan, Yan-Yan; Chen, Zhi-Xin Journal of the American Chemical Society, Vol. 141, Issue 4 https://doi.org/10.1021/jacs.8b11610	journal	December 2018
Interplay of Structural and Optoelectronic Properties in Formamidinium Mixed Tin-Lead Triiodide Perovskites Parrott, Elizabeth S.; Green, Thomas; Milot, Rebecca L. Advanced Functional Materials, Vol. 28, Issue 33 https://doi.org/10.1002/adfm.201802803	journal	June 2018
Antagonism between Spin–Orbit Coupling and Steric Effects Causes Anomalous Band Gap Evolution in the Perovskite Photovoltaic Materials CH ₃ NH ₃ Sn _{1– x} Pb _x I ₃ Im, Jino; Stoumpos, Constantinos C.; Jin, Hosub The Journal of Physical Chemistry Letters, Vol. 6, Issue 17 https://doi.org/10.1021/acs.jpclett.5b01738	journal	August 2015
Reducing Saturation-Current Density to Realize High-Efficiency Low-Bandgap Mixed Tin-Lead Halide Perovskite Solar Cells Li, Chongwen; Song, Zhaoning; Zhao, Dewei Advanced Energy Materials, Vol. 9, Issue 3 https://doi.org/10.1002/aenm.201803135	journal	November 2018
Anomalous Band Gap Behavior in Mixed Sn and Pb Perovskites Enables Broadening of Absorption Spectrum in Solar Cells Hao, Feng; Stoumpos, Constantinos C.; Chang, Robert P. H. Journal of the American Chemical Society, Vol. 136, Issue 22 https://doi.org/10.1021/ja5033259	journal	May 2014
Perovskites Tilley, Richard J. D. John Wiley & Sons, Ltd. https://doi.org/10.1002/9781118935651	book	March 2016
Toward Perovskite Solar Cell Commercialization: A Perspective and Research Roadmap Based on Interfacial Engineering Rajagopal, Adharsh; Yao, Kai; Jen, Alex K. -Y. Advanced Materials, Vol. 30, Issue 32 https://doi.org/10.1002/adma.201800455	journal	June 2018
Perovskite Materials for Light-Emitting Diodes and Lasers Veldhuis, Sjoerd A.; Boix, Pablo P.; Yantara, Natalia Advanced Materials, Vol. 28, Issue 32 https://doi.org/10.1002/adma.201600669	journal	May 2016
Tunable Near-Infrared Luminescence in Tin Halide Perovskite Devices Lai, May L.; Tay, Timothy Y. S.; Sadhanala, Aditya The Journal of Physical Chemistry Letters, Vol. 7, Issue 14 https://doi.org/10.1021/acs.jpclett.6b01047	journal	June 2016
Highly Efficient Perovskite-Perovskite Tandem Solar Cells Reaching 80% of the Theoretical Limit in Photovoltage Rajagopal, Adharsh; Yang, Zhibin; Jo, Sae Byeok Advanced Materials, Vol. 29, Issue 34 https://doi.org/10.1002/adma.201702140	journal	July 2017
Structure and Properties of Sr _{1− x} Ca _x Mn _0.5 Ru _0.5 O ₃ Perovskites: Using Chemical Pressure to Control Mn/Ru Mixed Valency Ricciardo, Rebecca A.; Cuthbert, Heather L.; Woodward, Patrick M. Chemistry of Materials, Vol. 22, Issue 11 https://doi.org/10.1021/cm903848h	journal	June 2010
Band-gap nonlinearity in perovskite structured solid solutions Lee, Soonil; Levi, Roni D.; Qu, Weiguo Journal of Applied Physics, Vol. 107, Issue 2 https://doi.org/10.1063/1.3291102	journal	January 2010
Structural Origin of Optical Bowing in Semiconductor Alloys Zunger, Alex; Jaffe, J. E. Physical Review Letters, Vol. 51, Issue 8 https://doi.org/10.1103/PhysRevLett.51.662	journal	August 1983
Stable Low-Bandgap Pb-Sn Binary Perovskites for Tandem Solar Cells Yang, Zhibin; Rajagopal, Adharsh; Chueh, Chu-Chen Advanced Materials, Vol. 28, Issue 40 https://doi.org/10.1002/adma.201602696	journal	August 2016
Effects of chemical pressure on the magnetic ground states of the osmate double perovskites SrCaCoOs O 6 and C a 2 CoOs O 6 Morrow, Ryan; Yan, Jiaqiang; McGuire, Michael A. Physical Review B, Vol. 92, Issue 9 https://doi.org/10.1103/PhysRevB.92.094435	journal	September 2015
Bandgap calculations and trends of organometal halide perovskites Castelli, Ivano E.; García-Lastra, Juan María; Thygesen, Kristian S. APL Materials, Vol. 2, Issue 8 https://doi.org/10.1063/1.4893495	journal	August 2014
Composition and Interface Engineering for Efficient and Thermally Stable Pb-Sn Mixed Low-Bandgap Perovskite Solar Cells Chi, Dan; Huang, Shihua; Zhang, Meiying Advanced Functional Materials, Vol. 28, Issue 51 https://doi.org/10.1002/adfm.201804603	journal	October 2018
Strain Tuning of Tin–Halide and Lead–Halide Perovskites: A First-Principles Atomic and Electronic Structure Study Grote, Christopher; Berger, Robert F. The Journal of Physical Chemistry C, Vol. 119, Issue 40 https://doi.org/10.1021/acs.jpcc.5b07446	journal	September 2015
Phase behaviour and composition in the formamidinium–methylammonium hybrid lead iodide perovskite solid solution Weber, O. J.; Charles, B.; Weller, M. T. Journal of Materials Chemistry A, Vol. 4, Issue 40 https://doi.org/10.1039/C6TA06607K	journal	January 2016
Origin of Pronounced Nonlinear Band Gap Behavior in Lead–Tin Hybrid Perovskite Alloys Goyal, Anuj; McKechnie, Scott; Pashov, Dimitar Chemistry of Materials, Vol. 30, Issue 11 https://doi.org/10.1021/acs.chemmater.8b01695	journal	May 2018
Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX ₃ and CsPbX ₃ (X = F, Cl, Br, I) Yang, Ruo Xi; Skelton, Jonathan M.; da Silva, E. Lora The Journal of Physical Chemistry Letters, Vol. 8, Issue 19 https://doi.org/10.1021/acs.jpclett.7b02423	journal	September 2017
Compound semiconductor alloys: From atomic-scale structure to bandgap bowing Schnohr, C. S. Applied Physics Reviews, Vol. 2, Issue 3 https://doi.org/10.1063/1.4930002	journal	September 2015
Mixed A-Cation Perovskites for Solar Cells: Atomic-Scale Insights Into Structural Distortion, Hydrogen Bonding, and Electronic Properties Ghosh, Dibyajyoti; Smith, Alexander R.; Walker, Alison B. Chemistry of Materials, Vol. 30, Issue 15 https://doi.org/10.1021/acs.chemmater.8b01851	journal	July 2018
Photoluminescence and Photoconductivity to Assess Maximum Open-Circuit Voltage and Carrier Transport in Hybrid Perovskites and Other Photovoltaic Materials Braly, Ian L.; Stoddard, Ryan J.; Rajagopal, Adharsh The Journal of Physical Chemistry Letters, Vol. 9, Issue 13 https://doi.org/10.1021/acs.jpclett.8b01152	journal	June 2018
Homogenous Alloys of Formamidinium Lead Triiodide and Cesium Tin Triiodide for Efficient Ideal-Bandgap Perovskite Solar Cells Zong, Yingxia; Wang, Ning; Zhang, Lin Angewandte Chemie International Edition, Vol. 56, Issue 41 https://doi.org/10.1002/anie.201705965	journal	July 2017
Lead and HTM Free Stable Two-Dimensional Tin Perovskites with Suitable Band Gap for Solar Cell Applications Zimmermann, Iwan; Aghazada, Sadig; Nazeeruddin, Mohammad Khaja Angewandte Chemie International Edition, Vol. 58, Issue 4 https://doi.org/10.1002/anie.201811497	journal	December 2018
Quasi-Fermi level splitting and sub-bandgap absorptivity from semiconductor photoluminescence Katahara, John K.; Hillhouse, Hugh W. Journal of Applied Physics, Vol. 116, Issue 17 https://doi.org/10.1063/1.4898346	journal	November 2014
Defect Passivation via a Graded Fullerene Heterojunction in Low-Bandgap Pb–Sn Binary Perovskite Photovoltaics Rajagopal, Adharsh; Liang, Po-Wei; Chueh, Chu-Chen ACS Energy Letters, Vol. 2, Issue 11 https://doi.org/10.1021/acsenergylett.7b00847	journal	October 2017
Tin–lead halide perovskites with improved thermal and air stability for efficient all-perovskite tandem solar cells Leijtens, Tomas; Prasanna, Rohit; Bush, Kevin A. Sustainable Energy & Fuels, Vol. 2, Issue 11 https://doi.org/10.1039/C8SE00314A	journal	January 2018
Progress in Theoretical Study of Metal Halide Perovskite Solar Cell Materials Xiao, Zewen; Yan, Yanfa Advanced Energy Materials, Vol. 7, Issue 22 https://doi.org/10.1002/aenm.201701136	journal	August 2017
Promises and challenges of perovskite solar cells Correa-Baena, Juan-Pablo; Saliba, Michael; Buonassisi, Tonio Science, Vol. 358, Issue 6364 https://doi.org/10.1126/science.aam6323	journal	November 2017
Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites Tan, Hairen; Che, Fanglin; Wei, Mingyang Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-05531-8	journal	August 2018
Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From Chemical Structure to Physical Properties Jung, Young-Kwang; Lee, Ji-Hwan; Walsh, Aron Chemistry of Materials, Vol. 29, Issue 7 https://doi.org/10.1021/acs.chemmater.7b00260	journal	March 2017
Perovskite precursor solution chemistry: from fundamentals to photovoltaic applications Jung, Minsu; Ji, Sang-Geun; Kim, Gwisu Chemical Society Reviews, Vol. 48, Issue 7 https://doi.org/10.1039/C8CS00656C	journal	January 2019
Inert Pair Effects in Tin and Lead Dihalides: Crystal Structure of Tin(II) Bromide Abrahams, I.; Demetriou, D. Z. Journal of Solid State Chemistry, Vol. 149, Issue 1 https://doi.org/10.1006/jssc.1999.8489	journal	January 2000
Enhancing Defect Tolerance and Phase Stability of High-Bandgap Perovskites via Guanidinium Alloying Stoddard, Ryan J.; Rajagopal, Adharsh; Palmer, Ray L. ACS Energy Letters, Vol. 3, Issue 6 https://doi.org/10.1021/acsenergylett.8b00576	journal	May 2018
Ideal Bandgap Organic-Inorganic Hybrid Perovskite Solar Cells Yang, Zhibin; Rajagopal, Adharsh; Jen, Alex K. -Y. Advanced Materials, Vol. 29, Issue 47 https://doi.org/10.1002/adma.201704418	journal	November 2017
Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells Shockley, William; Queisser, Hans J. Journal of Applied Physics, Vol. 32, Issue 3, p. 510-519 https://doi.org/10.1063/1.1736034	journal	March 1961
Octahedral tilting instabilities in inorganic halide perovskites Bechtel, Jonathon S.; Van der Ven, Anton Physical Review Materials, Vol. 2, Issue 2 https://doi.org/10.1103/PhysRevMaterials.2.025401	journal	February 2018
Stabilized Wide Bandgap Perovskite Solar Cells by Tin Substitution Yang, Zhibin; Rajagopal, Adharsh; Jo, Sae Byeok Nano Letters, Vol. 16, Issue 12 https://doi.org/10.1021/acs.nanolett.6b03857	journal	November 2016
Solution-processed semiconductors for next-generation photodetectors García de Arquer, F. Pelayo; Armin, Ardalan; Meredith, Paul Nature Reviews Materials, Vol. 2, Issue 3 https://doi.org/10.1038/natrevmats.2016.100	journal	January 2017
Role of Organic Counterion in Lead- and Tin-Based Two-Dimensional Semiconducting Iodide Perovskites and Application in Planar Solar Cells Mao, Lingling; Tsai, Hsinhan; Nie, Wanyi Chemistry of Materials, Vol. 28, Issue 21 https://doi.org/10.1021/acs.chemmater.6b03054	journal	October 2016
Steric engineering of metal-halide perovskites with tunable optical band gaps Filip, Marina R.; Eperon, Giles E.; Snaith, Henry J. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6757	journal	December 2014
Perovskite-perovskite tandem photovoltaics with optimized band gaps Eperon, Giles E.; Leijtens, Tomas; Bush, Kevin A. Science, Vol. 354, Issue 6314 https://doi.org/10.1126/science.aaf9717	journal	October 2016
Efficient two-terminal all-perovskite tandem solar cells enabled by high-quality low-bandgap absorber layers Zhao, Dewei; Chen, Cong; Wang, Changlei Nature Energy, Vol. 3, Issue 12 https://doi.org/10.1038/s41560-018-0278-x	journal	November 2018

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