High Defect Tolerance in Lead Halide Perovskite CsPbBr3

Kang, Jun; Wang, Lin-Wang

doi:10.1021/acs.jpclett.6b02800

High Defect Tolerance in Lead Halide Perovskite CsPbBr₃

Journal Article · Tue Jan 10 04:00:00 EST 2017 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.6b02800· OSTI ID:1483838

^[1]; Wang, Lin-Wang ^[1]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division

The formation energies and charge-transition levels of intrinsic point defects in lead halide perovskite CsPbBr₃ are studied from first-principles calculations. It is shown in this study that the formation energy of dominant defect under Br-rich growth condition is much lower than that under moderate or Br-poor conditions. Thus avoiding the Br-rich condition can help to reduce the defect concentration. Interestingly, CsPbBr₃ is found to be highly defect-tolerant in terms of its electronic structure. Most of the intrinsic defects induce shallow transition levels. Only a few defects with high formation energies can create deep transition levels. Therefore, CsPbBr₃ can maintain its good electronic quality despite the presence of defects. Such defect tolerance feature can be attributed to the lacking of bonding–antibonding interaction between the conduction bands and valence bands.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1483838

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 2 Vol. 8; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Low-temperature processed inorganic perovskites for flexible detectors with a broadband photoresponse Zhang, Ting; Wang, Feng; Zhang, Peng Nanoscale, Vol. 11, Issue 6 https://doi.org/10.1039/c8nr09900f	journal	January 2019
Building bridges between halide perovskite nanocrystals and thin-film solar cells Yang, Hanjun; Zhang, Yi; Hills-Kimball, Katie Sustainable Energy & Fuels, Vol. 2, Issue 11 https://doi.org/10.1039/c8se00315g	journal	January 2018
Optical and electronic anisotropies in perovskitoid crystals of Cs ₃ Bi ₂ I ₉ studies of nuclear radiation detection Sun, Qihao; Xu, Yadong; Zhang, Hongjian Journal of Materials Chemistry A, Vol. 6, Issue 46 https://doi.org/10.1039/c8ta09525f	journal	January 2018
All-inorganic perovskite CsPbBr ₃ -based self-powered light-emitting photodetectors with ZnO hollow balls as an ultraviolet response center Song, Zehao; Zhou, Hai; Gui, Pengbin Journal of Materials Chemistry C, Vol. 6, Issue 19 https://doi.org/10.1039/c8tc00978c	journal	January 2018
All-inorganic cesium lead halide perovskite nanocrystals: synthesis, surface engineering and applications Yang, Di; Cao, Muhan; Zhong, Qixuan Journal of Materials Chemistry C, Vol. 7, Issue 4 https://doi.org/10.1039/c8tc04381g	journal	January 2019
Transition metal halide-doped, highly stable all-inorganic perovskite nanocrystals for fabrication of white light-emitting diodes Ding, Hongwei; Liu, Weiwei; Zheng, Youkun Journal of Materials Chemistry C, Vol. 7, Issue 6 https://doi.org/10.1039/c8tc05732j	journal	January 2019
Effect of interfacial recombination, bulk recombination and carrier mobility on the J – V hysteresis behaviors of perovskite solar cells: a drift-diffusion simulation study Xiang, Jin; Li, Yana; Huang, Feng Physical Chemistry Chemical Physics, Vol. 21, Issue 32 https://doi.org/10.1039/c9cp03548f	journal	January 2019
It's a trap! On the nature of localised states and charge trapping in lead halide perovskites Jin, Handong; Debroye, Elke; Keshavarz, Masoumeh Materials Horizons, Vol. 7, Issue 2 https://doi.org/10.1039/c9mh00500e	journal	January 2020
ZnX ₂ mediated post-synthetic transformation of zero dimensional Cs ₄ PbBr ₆ nanocrystals for opto-electronic applications Sharma, Sumit Kumar; Mamgain, Swati; Attarwala, Burhanuddin Nanoscale Advances, Vol. 1, Issue 7 https://doi.org/10.1039/c9na00244h	journal	January 2019
Correlation of near-unity quantum yields with photogenerated excitons in X-type ligand passivated CsPbBr ₃ perovskite quantum dots Park, Sunjoong; Cho, Hyunjin; Choi, Wonseok Nanoscale Advances, Vol. 1, Issue 8 https://doi.org/10.1039/c9na00292h	journal	January 2019
Suppressing defect states in CsPbBr ₃ perovskite via magnesium substitution for efficient all-inorganic light-emitting diodes Huang, Qi; Zou, Yatao; Bourelle, Sean A. Nanoscale Horizons, Vol. 4, Issue 4 https://doi.org/10.1039/c9nh00066f	journal	January 2019
O ₂ as a molecular probe for nonradiative surface defects in CsPbBr ₃ perovskite nanostructures and single crystals Rodà, Carmelita; Abdelhady, Ahmed L.; Shamsi, Javad Nanoscale, Vol. 11, Issue 16 https://doi.org/10.1039/c9nr01133a	journal	January 2019
Self-assembly of a robust hydrogen-bonded octylphosphonate network on cesium lead bromide perovskite nanocrystals for light-emitting diodes Brown, Alasdair A. M.; Hooper, Thomas J. N.; Veldhuis, Sjoerd A. Nanoscale, Vol. 11, Issue 25 https://doi.org/10.1039/c9nr02566a	journal	January 2019
LEDs using halide perovskite nanocrystal emitters Yan, Fei; Demir, Hilmi Volkan Nanoscale, Vol. 11, Issue 24 https://doi.org/10.1039/c9nr03533h	journal	January 2019
Hybrid light emitting diodes based on stable, high brightness all-inorganic CsPbI ₃ perovskite nanocrystals and InGaN Zhang, Chengxi; Turyanska, Lyudmila; Cao, Haicheng Nanoscale, Vol. 11, Issue 28 https://doi.org/10.1039/c9nr03707a	journal	January 2019
The optical properties of Cs ₄ PbBr ₆ –CsPbBr ₃ perovskite composites Gan, Zhixing; Zheng, Fei; Mao, Wenxin Nanoscale, Vol. 11, Issue 31 https://doi.org/10.1039/c9nr04787e	journal	January 2019
Surface pre-optimization of a mixed halide perovskite toward high photoluminescence quantum yield in the blue spectrum range Luo, Chao; Li, Wen; Xiong, Da Nanoscale, Vol. 11, Issue 32 https://doi.org/10.1039/c9nr05217h	journal	January 2019
Perovskite quantum dots for light-emitting devices Li, Yun-Fei; Feng, Jing; Sun, Hong-Bo Nanoscale, Vol. 11, Issue 41 https://doi.org/10.1039/c9nr06191f	journal	January 2019
Anomalous variable-temperature photoluminescence of CsPbBr ₃ perovskite quantum dots embedded into an organic solid Tang, Fei; Su, Zhicheng; Ye, Honggang Nanoscale, Vol. 11, Issue 43 https://doi.org/10.1039/c9nr07081h	journal	January 2019
CsPbBr ₃ –Cs ₄ PbBr ₆ composite nanocrystals for highly efficient pure green light emission He, Miao; Wang, Chunyun; Li, Jingzhou Nanoscale, Vol. 11, Issue 47 https://doi.org/10.1039/c9nr07096f	journal	January 2019
Highly stable hetero-structured green-emitting cesium lead bromide nanocrystals via ligand-mediated phase control Grandhi, G. Krishnamurthy; Viswanath, N. S. M.; Cho, Han Bin Nanoscale, Vol. 11, Issue 44 https://doi.org/10.1039/c9nr07126a	journal	January 2019
Promoting photoluminescence quantum yields of glass-stabilized CsPbX ₃ (X = Cl, Br, I) perovskite quantum dots through fluorine doping Chen, Daqin; Liu, Yue; Yang, Changbin Nanoscale, Vol. 11, Issue 37 https://doi.org/10.1039/c9nr07307h	journal	January 2019
Insights into the role of the lead/surfactant ratio in the formation and passivation of cesium lead bromide perovskite nanocrystals Grisorio, Roberto; Fanizza, Elisabetta; Allegretta, Ignazio Nanoscale, Vol. 12, Issue 2 https://doi.org/10.1039/c9nr08079a	journal	January 2020
Improvement in quantum yield by suppression of trions in room temperature synthesized CsPbBr ₃ perovskite quantum dots for backlight displays Dave, Kashyap; Bao, Zhen; Nakahara, Satoshi Nanoscale, Vol. 12, Issue 6 https://doi.org/10.1039/c9nr09056h	journal	January 2020
Groove-assisted solution growth of lead bromide perovskite aligned nanowires: a simple method towards photoluminescent materials with guiding light properties Rodriguez, Isabelle; Fenollosa, Roberto; Ramiro-Manzano, Fernando Materials Chemistry Frontiers, Vol. 3, Issue 9 https://doi.org/10.1039/c9qm00210c	journal	January 2019
Pathways toward high-performance inorganic perovskite solar cells: challenges and strategies Li, Bo; Fu, Lin; Li, Shuang Journal of Materials Chemistry A, Vol. 7, Issue 36 https://doi.org/10.1039/c9ta04114a	journal	January 2019
The distinctive phase stability and defect physics in CsPbI ₂ Br perovskite Chen, Yuxuan; Shi, Tingting; Liu, Pengyi Journal of Materials Chemistry A, Vol. 7, Issue 35 https://doi.org/10.1039/c9ta04839a	journal	January 2019
Inorganic perovskite solar cells: an emerging member of the photovoltaic community Duan, Jialong; Xu, Hongzhe; Sha, W. E. I. Journal of Materials Chemistry A, Vol. 7, Issue 37 https://doi.org/10.1039/c9ta06674h	journal	January 2019
Ultra-stable CsPbBr ₃ nanocrystals with near-unity photoluminescence quantum yield via postsynthetic surface engineering Zu, Yanqing; Dai, Jinfei; Li, Lu Journal of Materials Chemistry A, Vol. 7, Issue 45 https://doi.org/10.1039/c9ta08421e	journal	January 2019
Uncovering the microscopic mechanism of incorporating Mn ²⁺ ions into CsPbCl ₃ crystal lattice Xia, Jienan; Lu, Song; Lei, Lei Journal of Materials Chemistry C, Vol. 7, Issue 36 https://doi.org/10.1039/c9tc03995c	journal	January 2019
Nucleation-controlled growth of superior long oriented CsPbBr ₃ microrod single crystals for high detectivity photodetectors Cheng, Xiaohua; Yuan, Ye; Jing, Lin Journal of Materials Chemistry C, Vol. 7, Issue 45 https://doi.org/10.1039/c9tc05333f	journal	January 2019
High-sensitivity X-ray detectors based on solution-grown caesium lead bromide single crystals Zhang, Hongjian; Wang, Fangbao; Lu, Yufei Journal of Materials Chemistry C, Vol. 8, Issue 4 https://doi.org/10.1039/c9tc05490a	journal	January 2020
Lattice reconstruction of La-incorporated CsPbI ₂ Br with suppressed phase transition for air-processed all-inorganic perovskite solar cells Chen, Shoulong; Zhang, Tianju; Liu, Xiaolin Journal of Materials Chemistry C, Vol. 8, Issue 10 https://doi.org/10.1039/c9tc05736f	journal	January 2020
DDAB-assisted synthesis of iodine-rich CsPbI ₃ perovskite nanocrystals with improved stability in multiple environments Huang, Yihui; Luan, Weiling; Liu, Mengke Journal of Materials Chemistry C, Vol. 8, Issue 7 https://doi.org/10.1039/c9tc06566k	journal	January 2020
On the structure, synthesis, and characterization of ultrafast blue-emitting CsPbBr ₃ nanoplatelets Tomanová, Kateřina; Čuba, Václav; Brik, Mikhail G. APL Materials, Vol. 7, Issue 1 https://doi.org/10.1063/1.5079300	journal	January 2019
Verification and mitigation of ion migration in perovskite solar cells Lee, Jin-Wook; Kim, Seul-Gi; Yang, June-Mo APL Materials, Vol. 7, Issue 4 https://doi.org/10.1063/1.5085643	journal	April 2019
Active meta-optics and nanophotonics with halide perovskites Berestennikov, Alexander S.; Voroshilov, Pavel M.; Makarov, Sergey V. Applied Physics Reviews, Vol. 6, Issue 3 https://doi.org/10.1063/1.5107449	journal	September 2019
Facile purification of CsPbX ₃ (X = Cl−, Br−, I−) perovskite nanocrystals Wang, Chujie; Chesman, Anthony S. R.; Yin, Wenping The Journal of Chemical Physics, Vol. 151, Issue 12 https://doi.org/10.1063/1.5123306	journal	September 2019
Effect of dimensionality on the optical absorption properties of CsPbI ₃ perovskite nanocrystals Liu, Albert; Bonato, Luiz G.; Sessa, Francesco The Journal of Chemical Physics, Vol. 151, Issue 19 https://doi.org/10.1063/1.5124399	journal	November 2019
Carrier accumulation enhanced Auger recombination and inner self-heating-induced spectrum fluctuation in CsPbBr ₃ perovskite nanocrystal light-emitting devices Wu, Wenhui; Zhang, Yumeng; Liang, Tianyuan Applied Physics Letters, Vol. 115, Issue 24 https://doi.org/10.1063/1.5124617	journal	December 2019
Picosecond electron trapping limits the emissivity of CsPbCl ₃ perovskite nanocrystals Lai, Runchen; Wu, Kaifeng The Journal of Chemical Physics, Vol. 151, Issue 19 https://doi.org/10.1063/1.5127887	journal	November 2019
Defect proliferation in CsPbBr ₃ crystal induced by ion migration Zhang, Bin-Bin; Wang, Fangbao; Zhang, Hongjian Applied Physics Letters, Vol. 116, Issue 6 https://doi.org/10.1063/1.5134108	journal	February 2020
Precipitating tunable-emission CsPb(Cl/Br) ₃ QDs in boro-germanate glass for wide-color-gamut liquid crystal displays Pang, Xiaoliang; Zhang, Xuejie; Lei, Bingfu Journal of Information Display, Vol. 20, Issue 4 https://doi.org/10.1080/15980316.2019.1671239	journal	October 2019
Inkjet printable-photoactive all inorganic perovskite films with long effective photocarrier lifetimes Ilie, C. C.; Guzman, F.; Swanson, B. L. Journal of Physics: Condensed Matter, Vol. 30, Issue 18 https://doi.org/10.1088/1361-648x/aab986	journal	April 2018
The influence of electrode for electroluminescence devices based on all-inorganic halide perovskite CsPbBr ₃ Yu, Zhuo-Liang; Zhao, Yu-Qing; He, Peng-Bin Journal of Physics: Condensed Matter, Vol. 32, Issue 6 https://doi.org/10.1088/1361-648x/ab50cf	journal	November 2019
Ionic transport characteristics of large-size CsPbBr ₃ single crystals Chen, Cheng; Fu, Qiuyun; Guo, Pengju Materials Research Express, Vol. 6, Issue 11 https://doi.org/10.1088/2053-1591/ab4d79	journal	September 2019
Intrinsic Carrier Mobility of Cesium Lead Halide Perovskites Kang, Youngho; Han, Seungwu Physical Review Applied, Vol. 10, Issue 4 https://doi.org/10.1103/physrevapplied.10.044013	journal	October 2018
Carrier recombination mechanism in CsPbB r 3 revealed by time-resolved photoluminescence spectroscopy Peters, J. A.; Liu, Zhifu; Yu, Ruihan Physical Review B, Vol. 100, Issue 23 https://doi.org/10.1103/physrevb.100.235305	journal	December 2019
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
First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions Bechtel, Jonathon S.; Van der Ven, Anton Physical Review Materials, Vol. 2, Issue 4 https://doi.org/10.1103/physrevmaterials.2.045401	journal	April 2018
Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites Bischoff, Thomas; Wiktor, Julia; Chen, Wei Physical Review Materials, Vol. 3, Issue 12 https://doi.org/10.1103/physrevmaterials.3.123802	journal	December 2019
Properties and potential optoelectronic applications of lead halide perovskite nanocrystals Kovalenko, Maksym V.; Protesescu, Loredana; Bodnarchuk, Maryna I. Science, Vol. 358, Issue 6364 https://doi.org/10.1126/science.aam7093	journal	November 2017
Six-fold plasmonic enhancement of thermal scavenging via CsPbBr3 anti-Stokes photoluminescence Roman, Benjamin J.; Sheldon, Matthew T. Nanophotonics, Vol. 8, Issue 4 https://doi.org/10.1515/nanoph-2018-0196	journal	January 2019
Defective States in Micro-Crystalline CsPbBr3 and Their Role on Photoconductivity Bruzzi, Mara; Gabelloni, Fabio; Calisi, Nicola Nanomaterials, Vol. 9, Issue 2 https://doi.org/10.3390/nano9020177	journal	February 2019
Long-Term Stabilization of Two-Dimensional Perovskites by Encapsulation with Hexagonal Boron Nitride Seitz, Michael; Gant, Patricia; Castellanos-Gomez, Andres Nanomaterials, Vol. 9, Issue 8 https://doi.org/10.3390/nano9081120	journal	August 2019
Materials Discovery of Stable and Nontoxic Halide Perovskite Materials for High-Efficiency Solar Cells Jacobs, Ryan; Luo, Guangfu; Morgan, Dane arXiv https://doi.org/10.48550/arxiv.1904.05690	text	January 2019
Long-Term Stabilization of Two-Dimensional Perovskites by Encapsulation with Hexagonal Boron Nitride Seitz, Michael; Gant, Patricia; Castellanos-Gomez, Andres arXiv https://doi.org/10.48550/arxiv.2009.10996	text	January 2020

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