Identifying and Passivating Killer Defects in Pb-Free Double Cs 2 AgBiBr 6 Perovskite

She, Yalan; Hou, Zhufeng; Prezhdo, Oleg V.; Li, Wei

doi:10.1021/acs.jpclett.1c03134

Identifying and Passivating Killer Defects in Pb-Free Double Cs ₂ AgBiBr ₆ Perovskite

Journal Article · 25 October 2021 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.1c03134· OSTI ID:1978087

She, Yalan ^[1]; ^[2]; ^[3]; ^[4]

School of Chemistry and Materials Science, Hunan Agricultural University, Changsha 410128, China; OSTI
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, 350002 Fuzhou, China
Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States
School of Chemistry and Materials Science, Hunan Agricultural University, Changsha 410128, China

Not provided.

Research Organization:: Univ. of Southern California, Los Angeles, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0014429

OSTI ID:: 1978087

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 43 Vol. 12; ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (70)

Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics Ghosh, Dibyajyoti; Acharya, Debdipto; Zhou, Liujiang The Journal of Physical Chemistry Letters, Vol. 10, Issue 17 https://doi.org/10.1021/acs.jpclett.9b02020	journal	August 2019
An investigation on the influence of temperature variation on the performance of tin (Sn) based perovskite solar cells using various transport layers and absorber layers Roy, Priyanka; Tiwari, Sanjay; Khare, Ayush Results in Optics, Vol. 4 https://doi.org/10.1016/j.rio.2021.100083	journal	August 2021
Phase Diagrams and Stability of Lead-Free Halide Double Perovskites Cs ₂ BB′X ₆ : B = Sb and Bi, B′ = Cu, Ag, and Au, and X = Cl, Br, and I Filip, Marina R.; Liu, Xinlei; Miglio, Anna The Journal of Physical Chemistry C, Vol. 122, Issue 1 https://doi.org/10.1021/acs.jpcc.7b10370	journal	December 2017
Fine-tuning of gold nanorod dimensions and plasmonic properties using the Hofmeister effects Pallares, Roger M.; Su, Xiaodi; Lim, Suo Hon Journal of Materials Chemistry C, Vol. 4, Issue 1 https://doi.org/10.1039/C5TC02426A	journal	January 2016
Spray‐Coated Lead‐Free Cs ₂ AgBiBr ₆ Double Perovskite Solar Cells with High Open‐Circuit Voltage Daem, Nathan; Dewalque, Jennifer; Lang, Felix Solar RRL, Vol. 5, Issue 9 https://doi.org/10.1002/solr.202100422	journal	July 2021
Revealing the nature of photoluminescence emission in the metal-halide double perovskite Cs 2 AgBiBr 6 Zelewski, S. J.; Urban, J. M.; Surrente, A. Journal of Materials Chemistry C, Vol. 7, Issue 27 https://doi.org/10.1039/C9TC02402F	journal	January 2019
Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy Li, Wei; Sun, Yi-Yang; Li, Linqiu Journal of the American Chemical Society, Vol. 140, Issue 46 https://doi.org/10.1021/jacs.8b08448	journal	October 2018
Optimization of the coherence properties of diamond samples with an intermediate concentration of NV centers Rubinas, O. R.; Soshenko, V. V.; Bolshedvorskii, S. V. Results in Physics, Vol. 21 https://doi.org/10.1016/j.rinp.2021.103845	journal	February 2021
The surface of halide perovskites from nano to bulk Xue, Jingjing; Wang, Rui; Yang, Yang Nature Reviews Materials, Vol. 5, Issue 11 https://doi.org/10.1038/s41578-020-0221-1	journal	July 2020
Minimizing non-radiative recombination losses in perovskite solar cells Luo, Deying; Su, Rui; Zhang, Wei Nature Reviews Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41578-019-0151-y	journal	November 2019
Mono-Elemental Properties of 2D Black Phosphorus Ensure Extended Charge Carrier Lifetimes under Oxidation: Time-Domain Ab Initio Analysis Zhang, Lili; Vasenko, Andrey S.; Zhao, Jin The Journal of Physical Chemistry Letters, Vol. 10, Issue 5 https://doi.org/10.1021/acs.jpclett.9b00042	journal	February 2019
Carrier Diffusion Lengths Exceeding 1 μm Despite Trap-Limited Transport in Halide Double Perovskites Delor, Milan; Slavney, Adam H.; Wolf, Nathan R. ACS Energy Letters, Vol. 5, Issue 5 https://doi.org/10.1021/acsenergylett.0c00414	journal	April 2020
Preventing Superoxide Generation on Molecule-Protected CH ₃ NH ₃ PbI ₃ Perovskite: A Time-Domain Ab Initio Study He, Jinlu; Zhu, Yonghao; Fang, Weihai The Journal of Physical Chemistry Letters, Vol. 12, Issue 6 https://doi.org/10.1021/acs.jpclett.0c03851	journal	February 2021
Sn ²⁺ —Stabilization in MASnI ₃ perovskites by superhalide incorporation Xiang, Junxiang; Wang, Kan; Xiang, Bin The Journal of Chemical Physics, Vol. 148, Issue 12 https://doi.org/10.1063/1.5023737	journal	March 2018
Isotopic Exchange Extends Charge Carrier Lifetime in Metal Lead Perovskites by Quantum Dynamics Simulations Zhao, Xi; Long, Run The Journal of Physical Chemistry Letters, Vol. 11, Issue 24 https://doi.org/10.1021/acs.jpclett.0c03289	journal	November 2020
Composition Stoichiometry of Cs ₂ AgBiBr ₆ Films for Highly Efficient Lead-Free Perovskite Solar Cells Igbari, Femi; Wang, Rui; Wang, Zhao-Kui Nano Letters, Vol. 19, Issue 3 https://doi.org/10.1021/acs.nanolett.9b00238	journal	February 2019
Simulation studies to quantify the impacts of point defects: An investigation of Cs2AgBiBr6 perovskite solar devices utilizing ZnO and Cu2O as the charge transport layers Islam, Tohidul; Jani, Rafsun; Amin, Syed Muhammad Al Computational Materials Science, Vol. 184 https://doi.org/10.1016/j.commatsci.2020.109865	journal	November 2020
Unlocking the Effect of Trivalent Metal Doping in All-Inorganic CsPbBr ₃ Perovskite Yin, Jun; Ahmed, Ghada H.; Bakr, Osman M. ACS Energy Letters, Vol. 4, Issue 3 https://doi.org/10.1021/acsenergylett.9b00209	journal	February 2019
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination Chu, Weibin; Zheng, Qijing; Prezhdo, Oleg V. Science Advances, Vol. 6, Issue 7 https://doi.org/10.1126/sciadv.aaw7453	journal	February 2020
Giant Electron–Phonon Coupling and Deep Conduction Band Resonance in Metal Halide Double Perovskite Steele, Julian A.; Puech, Pascal; Keshavarz, Masoumeh ACS Nano, Vol. 12, Issue 8 https://doi.org/10.1021/acsnano.8b02936	journal	July 2018
How Chemistry and Physics Meet in the Solid State Hoffmann, Roald Angewandte Chemie International Edition in English, Vol. 26, Issue 9 https://doi.org/10.1002/anie.198708461	journal	September 1987
Atomic-scale understanding on the physics and control of intrinsic point defects in lead halide perovskites Kang, Jun; Li, Jingbo; Wei, Su-Huai Applied Physics Reviews, Vol. 8, Issue 3 https://doi.org/10.1063/5.0052402	journal	September 2021
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems Akimov, Alexey V.; Prezhdo, Oleg V. Journal of Chemical Theory and Computation, Vol. 9, Issue 11 https://doi.org/10.1021/ct400641n	journal	October 2013
Phase Transitions in Low-Dimensional Layered Double Perovskites: The Role of the Organic Moieties Martín-García, Beatriz; Spirito, Davide; Biffi, Giulia The Journal of Physical Chemistry Letters, Vol. 12, Issue 1 https://doi.org/10.1021/acs.jpclett.0c03275	journal	December 2020
High visible-light photocatalytic performance of stable lead-free Cs2AgBiBr6 double perovskite nanocrystals Wu, Daofu; Tao, Yan; Huang, Yanyi Journal of Catalysis, Vol. 397 https://doi.org/10.1016/j.jcat.2021.03.007	journal	May 2021
Perovskite-type superlattices from lead halide perovskite nanocubes Cherniukh, Ihor; Rainò, Gabriele; Stöferle, Thilo Nature, Vol. 593, Issue 7860 https://doi.org/10.1038/s41586-021-03492-5	journal	May 2021
Intrinsic Defect Physics in Indium-based Lead-free Halide Double Perovskites Xu, Jian; Liu, Jian-Bo; Liu, Bai-Xin The Journal of Physical Chemistry Letters, Vol. 8, Issue 18 https://doi.org/10.1021/acs.jpclett.7b02008	journal	September 2017
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Quantum Zeno Effect Rationalizes the Phonon Bottleneck in Semiconductor Quantum Dots Kilina, Svetlana V.; Neukirch, Amanda J.; Habenicht, Bradley F. Physical Review Letters, Vol. 110, Issue 18 https://doi.org/10.1103/PhysRevLett.110.180404	journal	May 2013
Achieving Band Gap Reduction and Carrier Lifetime Enhancement in Metal Halide Perovskites via Mechanical Stretching Zhang, Qi; Pei, Liying; Li, Jinpeng The Journal of Physical Chemistry Letters, Vol. 12, Issue 30 https://doi.org/10.1021/acs.jpclett.1c01992	journal	July 2021
Elimination of Charge Recombination Centers in Metal Halide Perovskites by Strain Qiao, Lu; Fang, Wei-Hai; Long, Run Journal of the American Chemical Society, Vol. 143, Issue 26 https://doi.org/10.1021/jacs.1c04442	journal	June 2021
Lead-free hybrid perovskite N(CH3)4SnI3 with robust ferroelectricity induced by large and non-polar N(CH3)4+ molecular cation Wei, Hai; Yang, Yali; Chen, Shiyou Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-20889-y	journal	January 2021
Relationship between Quantum Decoherence Times and Solvation Dynamics in Condensed Phase Chemical Systems Prezhdo, Oleg V.; Rossky, Peter J. Physical Review Letters, Vol. 81, Issue 24 https://doi.org/10.1103/PhysRevLett.81.5294	journal	December 1998
Common Defects Accelerate Charge Separation and Reduce Recombination in CNT/Molecule Composites: Atomistic Quantum Dynamics Sarkar, Ritabrata; Kar, Moumita; Habib, Md Journal of the American Chemical Society, Vol. 143, Issue 17 https://doi.org/10.1021/jacs.1c02325	journal	April 2021
Atomistic Mechanism of Passivation of Halide Vacancies in Lead Halide Perovskites by Alkali Ions Li, Wei; Zhan, Juan; Liu, Xiaorui Chemistry of Materials, Vol. 33, Issue 4 https://doi.org/10.1021/acs.chemmater.0c04188	journal	February 2021
Why Hybrid Tin-Based Perovskites Simultaneously Improve the Structural Stability and Charge Carriers’ Lifetime: Ab Initio Quantum Dynamics Li, Akang; Liu, Qi; Chu, WeiBin ACS Applied Materials & Interfaces, Vol. 13, Issue 14 https://doi.org/10.1021/acsami.1c03145	journal	April 2021
Highly stable, phase pure Cs ₂ AgBiBr ₆ double perovskite thin films for optoelectronic applications Greul, Enrico; Petrus, Michiel L.; Binek, Andreas Journal of Materials Chemistry A, Vol. 5, Issue 37 https://doi.org/10.1039/C7TA06816F	journal	January 2017
Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction Akimov, Alexey V.; Prezhdo, Oleg V. Journal of Chemical Theory and Computation, Vol. 10, Issue 2 https://doi.org/10.1021/ct400934c	journal	January 2014
Vacancy defects on optoelectronic properties of double perovskite Cs2AgBiBr6 Chen, Hong; Zhang, Cai-Rong; Liu, Zi-Jiang Materials Science in Semiconductor Processing, Vol. 123 https://doi.org/10.1016/j.mssp.2020.105541	journal	March 2021
Decoherence-induced surface hopping Jaeger, Heather M.; Fischer, Sean; Prezhdo, Oleg V. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4757100	journal	December 2012
Passivating Detrimental DX Centers in CH ₃ NH ₃ PbI ₃ for Reducing Nonradiative Recombination and Elongating Carrier Lifetime Wang, Jing; Li, Wei; Yin, Wan‐Jian Advanced Materials, Vol. 32, Issue 6 https://doi.org/10.1002/adma.201906115	journal	December 2019
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations Dronskowski, Richard; Bloechl, Peter E. The Journal of Physical Chemistry, Vol. 97, Issue 33 https://doi.org/10.1021/j100135a014	journal	August 1993
Absolute energy level positions in tin- and lead-based halide perovskites Tao, Shuxia; Schmidt, Ines; Brocks, Geert Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10468-7	journal	June 2019
Chemical trends of defect formation and doping limit in II-VI semiconductors: The case of CdTe Wei, Su-Huai; Zhang, S. B. Physical Review B, Vol. 66, Issue 15 https://doi.org/10.1103/PhysRevB.66.155211	journal	October 2002
Ab initio nonadiabatic molecular dynamics of charge carriers in metal halide perovskites Li, Wei; She, Yalan; Vasenko, Andrey S. Nanoscale, Vol. 13, Issue 23 https://doi.org/10.1039/D1NR01990B	journal	January 2021
Time-Domain ab Initio Analysis Rationalizes the Unusual Temperature Dependence of Charge Carrier Relaxation in Lead Halide Perovskite Li, Wei; Tang, Jianfeng; Casanova, David ACS Energy Letters, Vol. 3, Issue 11 https://doi.org/10.1021/acsenergylett.8b01608	journal	October 2018
Quantum Decoherence in Dense Media: A Few Examples Karlsson, Erik B. Recent Progress in Materials, Vol. 2, Issue 2 https://doi.org/10.21926/rpm.2002009	journal	April 2020
Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6 Dong, Liyuan; Sun, Shijing; Deng, Zeyu Computational Materials Science, Vol. 141 https://doi.org/10.1016/j.commatsci.2017.09.014	journal	January 2018
Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation Akimov, Alexey V.; Prezhdo, Oleg V. The Journal of Physical Chemistry Letters, Vol. 4, Issue 22 https://doi.org/10.1021/jz402035z	journal	November 2013
Structural and Electronic Peierls Distortions in the Elements (A): The Crystal Structure of Tellurium Decker, Andrea; Landrum, Gregory A.; Dronskowski, Richard Zeitschrift für anorganische und allgemeine Chemie, Vol. 628, Issue 1 https://doi.org/10.1002/1521-3749(200201)628:1<295::AID-ZAAC295>3.0.CO;2-T	journal	January 2002
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Anti-correlation between Band gap and Carrier Lifetime in Lead Halide Perovskites under Compression Rationalized by Ab Initio Quantum Dynamics Li, Wei; Chen, Zhi; Tang, Jianfeng Chemistry of Materials, Vol. 32, Issue 11 https://doi.org/10.1021/acs.chemmater.0c01287	journal	May 2020
First-Principles Study on the Structure, Electronic and Optical Properties of Cs ₂ AgSb _x Bi _{1– x} Cl ₆ Double Perovskites Chen, Han; Ming, Sen; Li, Minghao The Journal of Physical Chemistry C, Vol. 125, Issue 20 https://doi.org/10.1021/acs.jpcc.1c03027	journal	May 2021
Pressure‐Induced Perovskite‐to‐non‐Perovskite Phase Transition in CsPbBr ₃ Noculak, Agnieszka; Boehme, Simon C.; Aebli, Marcel Helvetica Chimica Acta, Vol. 104, Issue 2 https://doi.org/10.1002/hlca.202000222	journal	January 2021
Intrinsic Defect Properties in Halide Double Perovskites for Optoelectronic Applications Li, Tianshu; Zhao, Xingang; Yang, Dongwen Physical Review Applied, Vol. 10, Issue 4 https://doi.org/10.1103/PhysRevApplied.10.041001	journal	October 2018
First-principles study of anion diffusion in lead-free halide double perovskites Lan, Chunfeng; Zhao, Shuai; Luo, Jingting Physical Chemistry Chemical Physics, Vol. 20, Issue 37 https://doi.org/10.1039/C8CP04150D	journal	January 2018
Understanding the Performance-Limiting Factors of Cs ₂ AgBiBr ₆ Double-Perovskite Solar Cells Longo, Giulia; Mahesh, Suhas; Buizza, Leonardo R. V. ACS Energy Letters, Vol. 5, Issue 7 https://doi.org/10.1021/acsenergylett.0c01020	journal	June 2020
Carrier Transport Limited by Trap State in Cs ₂ AgBiBr ₆ Double Perovskites Yin, Yanfeng; Tian, Wenming; Leng, Jing The Journal of Physical Chemistry Letters, Vol. 11, Issue 17 https://doi.org/10.1021/acs.jpclett.0c01817	journal	August 2020
Formation of DY center as n-type limiting defects in octahedral semiconductors: the case of Bi-doped hybrid halide perovskites Li, Jin-Ling; Yang, Jingxiu; Wu, Tom Journal of Materials Chemistry C, Vol. 7, Issue 14 https://doi.org/10.1039/C8TC06222F	journal	January 2019
Dual‐Ion‐Diffusion Induced Degradation in Lead‐Free Cs ₂ AgBiBr ₆ Double Perovskite Solar Cells Ghasemi, Mehri; Zhang, Lei; Yun, Jung‐Ho Advanced Functional Materials, Vol. 30, Issue 42 https://doi.org/10.1002/adfm.202002342	journal	August 2020
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO ₂ and GeR/TiO ₂ (R = H, Me) as Promising Photocatalysts Nijamudheen, A.; Akimov, Alexey V. The Journal of Physical Chemistry C, Vol. 121, Issue 12 https://doi.org/10.1021/acs.jpcc.7b00545	journal	March 2017
Synthesis and Crystal Structure Evolution of Co-Evaporated Cs ₂ AgBiBr ₆ Thin Films upon Thermal Treatment Burwig, Thomas; Guc, Maxim; Izquierdo-Roca, Victor The Journal of Physical Chemistry C, Vol. 124, Issue 17 https://doi.org/10.1021/acs.jpcc.0c02480	journal	April 2020
Elucidating the Influence of Sulfur Vacancies on Nonradiative Recombination Dynamics in Cu ₂ ZnSnS ₄ Solar Absorbers Chen, Zhi; Zhang, Ping-Zhi; Zhou, Yu The Journal of Physical Chemistry Letters, Vol. 11, Issue 24 https://doi.org/10.1021/acs.jpclett.0c03175	journal	November 2020
Halogen Migration in Hybrid Perovskites: The Organic Cation Matters Oranskaia, Aleksandra; Yin, Jun; Bakr, Osman M. The Journal of Physical Chemistry Letters, Vol. 9, Issue 18 https://doi.org/10.1021/acs.jpclett.8b02522	journal	September 2018
Two-Dimensional Perovskite Capping Layer Simultaneously Improves the Charge Carriers’ Lifetime and Stability of MAPbI ₃ Perovskite: A Time-Domain Ab Initio Study He, Jinlu; Fang, Wei-Hai; Long, Run The Journal of Physical Chemistry Letters, Vol. 11, Issue 13 https://doi.org/10.1021/acs.jpclett.0c01463	journal	June 2020
Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskites Xiao, Zewen; Meng, Weiwei; Wang, Jianbo ChemSusChem, Vol. 9, Issue 18 https://doi.org/10.1002/cssc.201600771	journal	August 2016
Criticality of Symmetry in Rational Design of Chalcogenide Perovskites Nijamudheen, A.; Akimov, Alexey V. The Journal of Physical Chemistry Letters, Vol. 9, Issue 1 https://doi.org/10.1021/acs.jpclett.7b02589	journal	December 2017
Fundamental Carrier Lifetime Exceeding 1 µs in Cs ₂ AgBiBr ₆ Double Perovskite Hoye, Robert L. Z.; Eyre, Lissa; Wei, Fengxia Advanced Materials Interfaces, Vol. 5, Issue 15 https://doi.org/10.1002/admi.201800464	journal	May 2018

Similar Records

Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskite Cs₂AgBiBr₆

Journal Article · 2016 · ChemSusChem · OSTI ID:1559764

Bandgap Engineering of Lead-Free Double Perovskite Cs ₂ AgBiBr ₆ through Trivalent Metal Alloying

Journal Article · 2017 · Angewandte Chemie (International Edition) · OSTI ID:1533107

High-Pressure Band-Gap Engineering in Lead-Free Cs ₂ AgBiBr ₆ Double Perovskite

Journal Article · 2017 · Angewandte Chemie (International Edition) · OSTI ID:1418050

Related Subjects

Chemistry
Materials Science
Physics
Science & Technology - Other Topics

Identifying and Passivating Killer Defects in Pb-Free Double Cs 2 AgBiBr 6 Perovskite

Citation Formats

References (70)

Similar Records

Related Subjects

Identifying and Passivating Killer Defects in Pb-Free Double Cs ₂ AgBiBr ₆ Perovskite