Mechanism of the Anomalous Dependence between Spin–Orbit Coupling and Dimensionality in Lead Halide Perovskites

Xian, Yeming; Wang, Xiaoming; Yan, Yanfa

doi:10.1021/acs.jpclett.3c02161

Mechanism of the Anomalous Dependence between Spin–Orbit Coupling and Dimensionality in Lead Halide Perovskites

Journal Article · 26 September 2023 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.3c02161· OSTI ID:2423009

^[1]; ^[1]; ^[1]

Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, Ohio 43606, United States

Not provided.

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

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 2423009

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 39 Vol. 14; ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (51)

Searching for promising new perovskite-based photovoltaic absorbers: the importance of electronic dimensionality Xiao, Zewen; Meng, Weiwei; Wang, Jianbo Materials Horizons, Vol. 4, Issue 2 https://doi.org/10.1039/C6MH00519E	journal	January 2017
Unique Properties of Halide Perovskites as Possible Origins of the Superior Solar Cell Performance Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa Advanced Materials, Vol. 26, Issue 27 https://doi.org/10.1002/adma.201306281	journal	May 2014
Cesium Lead Halide Perovskites with Improved Stability for Tandem Solar Cells Beal, Rachel E.; Slotcavage, Daniel J.; Leijtens, Tomas The Journal of Physical Chemistry Letters, Vol. 7, Issue 5 https://doi.org/10.1021/acs.jpclett.6b00002	journal	February 2016
2D/3D perovskite engineering eliminates interfacial recombination losses in hybrid perovskite solar cells Sutanto, Albertus A.; Caprioglio, Pietro; Drigo, Nikita Chem, Vol. 7, Issue 7 https://doi.org/10.1016/j.chempr.2021.04.002	journal	July 2021
Solvent Free Laminated Fabrication of Lead Halide Perovskites for Sensitive and Stable X-ray Detection Zhang, Min; Zhao, Wei; Xin, Deyu The Journal of Physical Chemistry Letters, Vol. 12, Issue 29 https://doi.org/10.1021/acs.jpclett.1c02171	journal	July 2021
How the Structures and Properties of Two-Dimensional Layered Perovskites MAPbI ₃ and CsPbI ₃ Vary with the Number of Layers Zhang, Lei; Liang, WanZhen The Journal of Physical Chemistry Letters, Vol. 8, Issue 7 https://doi.org/10.1021/acs.jpclett.6b03005	journal	March 2017
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
Interplay of spin–orbit coupling and lattice distortion in metal substituted 3D tri-chloride hybrid perovskites Katan, C.; Pedesseau, L.; Kepenekian, M. Journal of Materials Chemistry A, Vol. 3, Issue 17 https://doi.org/10.1039/C4TA06418F	journal	January 2015
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
Quantum and Dielectric Confinement Effects in Lower-Dimensional Hybrid Perovskite Semiconductors Katan, Claudine; Mercier, Nicolas; Even, Jacky Chemical Reviews, Vol. 119, Issue 5 https://doi.org/10.1021/acs.chemrev.8b00417	journal	January 2019
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Unusual defect physics in CH ₃ NH ₃ PbI ₃ perovskite solar cell absorber Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa Applied Physics Letters, Vol. 104, Issue 6 https://doi.org/10.1063/1.4864778	journal	February 2014
Nearly Monodisperse Insulator Cs ₄ PbX ₆ (X = Cl, Br, I) Nanocrystals, Their Mixed Halide Compositions, and Their Transformation into CsPbX ₃ Nanocrystals Akkerman, Quinten A.; Park, Sungwook; Radicchi, Eros Nano Letters, Vol. 17, Issue 3 https://doi.org/10.1021/acs.nanolett.6b05262	journal	February 2017
Inducing Panchromatic Absorption and Photoconductivity in Polycrystalline Molecular 1D Lead-Iodide Perovskites through π-Stacked Viologens Febriansyah, Benny; Koh, Teck Ming; John, Rohit Abraham Chemistry of Materials, Vol. 30, Issue 17 https://doi.org/10.1021/acs.chemmater.8b02038	journal	August 2018
B-Site Columnar-Ordered Halide Double Perovskites: Theoretical Design and Experimental Verification Ji, Guoqi; Han, Chuanzhou; Hu, Sanlue Journal of the American Chemical Society, Vol. 143, Issue 27 https://doi.org/10.1021/jacs.1c03825	journal	June 2021
The geometry of polyhedral distortions. Predictive relationships for the phosphate group Baur, W. H. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 30, Issue 5 https://doi.org/10.1107/S0567740874004560	journal	May 1974
Simplified LCAO Method for the Periodic Potential Problem Slater, J. C.; Koster, G. F. Physical Review, Vol. 94, Issue 6 https://doi.org/10.1103/PhysRev.94.1498	journal	June 1954
Spin control in reduced-dimensional chiral perovskites Long, Guankui; Jiang, Chongyun; Sabatini, Randy Nature Photonics, Vol. 12, Issue 9 https://doi.org/10.1038/s41566-018-0220-6	journal	August 2018
Record Open‐Circuit Voltage Wide‐Bandgap Perovskite Solar Cells Utilizing 2D/3D Perovskite Heterostructure Gharibzadeh, Saba; Abdollahi Nejand, Bahram; Jakoby, Marius Advanced Energy Materials, Vol. 9, Issue 21 https://doi.org/10.1002/aenm.201803699	journal	April 2019
High-precision sampling for Brillouin-zone integration in metals Methfessel, M.; Paxton, A. T. Physical Review B, Vol. 40, Issue 6 https://doi.org/10.1103/PhysRevB.40.3616	journal	August 1989
Interfacial Charge Transfer Anisotropy in Polycrystalline Lead Iodide Perovskite Films Yin, Jun; Cortecchia, Daniele; Krishna, Anurag The Journal of Physical Chemistry Letters, Vol. 6, Issue 8 https://doi.org/10.1021/acs.jpclett.5b00431	journal	April 2015
High-performance direct conversion X-ray detectors based on sintered hybrid lead triiodide perovskite wafers Shrestha, Shreetu; Fischer, René; Matt, Gebhard J. Nature Photonics, Vol. 11, Issue 7 https://doi.org/10.1038/nphoton.2017.94	journal	June 2017
Atomic and Electronic Structure of Two-Dimensional Inorganic Halide Perovskites A_n+1M_nX_3n+1 (n = 1–6, A = Cs, M = Pb and Sn, and X = Cl, Br, and I) from ab Initio Calculations Bala, Anu; Deb, Arpan Krishna; Kumar, Vijay The Journal of Physical Chemistry C, Vol. 122, Issue 13 https://doi.org/10.1021/acs.jpcc.7b11322	journal	March 2018
Molecular behavior of zero-dimensional perovskites Yin, Jun; Maity, Partha; De Bastiani, Michele Science Advances, Vol. 3, Issue 12 https://doi.org/10.1126/sciadv.1701793	journal	December 2017
Damp heat–stable perovskite solar cells with tailored-dimensionality 2D/3D heterojunctions Azmi, Randi; Ugur, Esma; Seitkhan, Akmaral Science, Vol. 376, Issue 6588 https://doi.org/10.1126/science.abm5784	journal	April 2022
2D Homologous Perovskites as Light-Absorbing Materials for Solar Cell Applications Cao, Duyen H.; Stoumpos, Constantinos C.; Farha, Omar K. Journal of the American Chemical Society, Vol. 137, Issue 24 https://doi.org/10.1021/jacs.5b03796	journal	June 2015
Metastable Dion-Jacobson 2D structure enables efficient and stable perovskite solar cells Zhang, Fei; Park, So Yeon; Yao, Canglang Science, Vol. 375, Issue 6576 https://doi.org/10.1126/science.abj2637	journal	January 2022
Ultrahydrophobic 3D/2D fluoroarene bilayer-based water-resistant perovskite solar cells with efficiencies exceeding 22% Liu, Yuhang; Akin, Seckin; Pan, Linfeng Science Advances, Vol. 5, Issue 6 https://doi.org/10.1126/sciadv.aaw2543	journal	June 2019
Low-energy effective Hamiltonian involving spin-orbit coupling in silicene and two-dimensional germanium and tin Liu, Cheng-Cheng; Jiang, Hua; Yao, Yugui Physical Review B, Vol. 84, Issue 19 https://doi.org/10.1103/PhysRevB.84.195430	journal	November 2011
Materials Processing Routes to Trap-Free Halide Perovskites Buin, Andrei; Pietsch, Patrick; Xu, Jixian Nano Letters, Vol. 14, Issue 11 https://doi.org/10.1021/nl502612m	journal	October 2014
Atomistic Mechanism of Broadband Emission in Metal Halide Perovskites Wang, Xiaoming; Meng, Weiwei; Liao, Weiqiang The Journal of Physical Chemistry Letters, Vol. 10, Issue 3 https://doi.org/10.1021/acs.jpclett.8b03717	journal	January 2019
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
Chiral-perovskite optoelectronics Long, Guankui; Sabatini, Randy; Saidaminov, Makhsud I. Nature Reviews Materials, Vol. 5, Issue 6 https://doi.org/10.1038/s41578-020-0181-5	journal	March 2020
Model Hamiltonian for topological insulators Liu, Chao-Xing; Qi, Xiao-Liang; Zhang, HaiJun Physical Review B, Vol. 82, Issue 4 https://doi.org/10.1103/PhysRevB.82.045122	journal	July 2010
Quadratic Elongation: A Quantitative Measure of Distortion in Coordination Polyhedra Robinson, K.; Gibbs, G. V.; Ribbe, P. H. Science, Vol. 172, Issue 3983 https://doi.org/10.1126/science.172.3983.567	journal	May 1971
Tunable Rashba Spin Splitting in Two-Dimensional Polar Perovskites Chen, Jiajia; Wu, Kai; Hu, Wei The Journal of Physical Chemistry Letters, Vol. 12, Issue 7 https://doi.org/10.1021/acs.jpclett.0c03668	journal	February 2021
Stable and Efficient 3D-2D Perovskite-Perovskite Planar Heterojunction Solar Cell without Organic Hole Transport Layer Zhang, Tiankai; Long, Mingzhu; Qin, Minchao Joule, Vol. 2, Issue 12 https://doi.org/10.1016/j.joule.2018.09.022	journal	December 2018
Superior Carrier Lifetimes Exceeding 6 µs in Polycrystalline Halide Perovskites Yang, Xiaoyu; Fu, Yunqi; Su, Rui Advanced Materials, Vol. 32, Issue 39 https://doi.org/10.1002/adma.202002585	journal	August 2020
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
First-principles characterization of two-dimensional (CH ₃ (CH ₂ ) ₃ NH ₃ ) ₂ (CH ₃ NH ₃ ) _n−1 Ge _n I _3n+1 perovskite Wu, Liyuan; Lu, Pengfei; Li, Yuheng Journal of Materials Chemistry A, Vol. 6, Issue 47 https://doi.org/10.1039/C8TA10055A	journal	January 2018
Color-Pure Violet-Light-Emitting Diodes Based on Layered Lead Halide Perovskite Nanoplates Liang, Dong; Peng, Yuelin; Fu, Yongping ACS Nano, Vol. 10, Issue 7 https://doi.org/10.1021/acsnano.6b02683	journal	June 2016
High Defect Tolerance in Lead Halide Perovskite CsPbBr ₃ Kang, Jun; Wang, Lin-Wang The Journal of Physical Chemistry Letters, Vol. 8, Issue 2 https://doi.org/10.1021/acs.jpclett.6b02800	journal	January 2017
Reduced‐Dimensional Engineering toward 2D R‐P (OAm)₂CsPb₂Br₇ Perovskite by Metal Ion Enabled Ligands Confinement Effect Gao, Xupeng; Hu, Qiang; Li, Xin Advanced Materials Interfaces, Vol. 9, Issue 11 https://doi.org/10.1002/admi.202102251	journal	March 2022
High-Performance Photodiode-Type Photodetectors Based on Polycrystalline Formamidinium Lead Iodide Perovskite Thin Films Zhang, Meng; Zhang, Fan; Wang, Yue Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-29147-6	journal	July 2018
First-principles insights into tin-based two-dimensional hybrid halide perovskites for photovoltaics Wang, Zhenyu; Ganose, Alex M.; Niu, Chunming Journal of Materials Chemistry A, Vol. 6, Issue 14 https://doi.org/10.1039/C8TA00751A	journal	January 2018
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
Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications Even, Jacky; Pedesseau, Laurent; Jancu, Jean-Marc The Journal of Physical Chemistry Letters, Vol. 4, Issue 17 https://doi.org/10.1021/jz401532q	journal	August 2013
Halogen Vacancies Enable Ligand‐Assisted Self‐Assembly of Perovskite Quantum Dots into Nanowires Pan, Jun; Li, Xiyan; Gong, Xiwen Angewandte Chemie International Edition, Vol. 58, Issue 45 https://doi.org/10.1002/anie.201909109	journal	November 2019
Dimensional Engineering of a Graded 3D-2D Halide Perovskite Interface Enables Ultrahigh V _oc Enhanced Stability in the p-i-n Photovoltaics Bai, Yang; Xiao, Shuang; Hu, Chen Advanced Energy Materials, Vol. 7, Issue 20 https://doi.org/10.1002/aenm.201701038	journal	July 2017
Intact 2D/3D halide junction perovskite solar cells via solid-phase in-plane growth Jang, Yeoun-Woo; Lee, Seungmin; Yeom, Kyung Mun Nature Energy, Vol. 6, Issue 1 https://doi.org/10.1038/s41560-020-00749-7	journal	January 2021
Structural and thermodynamic limits of layer thickness in 2D halide perovskites Soe, Chan Myae Myae; Nagabhushana, G. P.; Shivaramaiah, Radha Proceedings of the National Academy of Sciences, Vol. 116, Issue 1 https://doi.org/10.1073/pnas.1811006115	journal	December 2018

Similar Records

Spin-orbit–coupled exciton-polariton condensates in lead halide perovskites

Journal Article · 2021 · Science Advances · OSTI ID:1904328

Spin–Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites

Journal Article · 2018 · ACS Energy Letters · OSTI ID:1480032

Impact of symmetry breaking and spin-orbit coupling on the band gap of halide perovskites

Journal Article · 2024 · Physical Review. B · OSTI ID:2473206

Related Subjects

Chemistry
Materials Science
Physics
Science & Technology - Other Topics

Mechanism of the Anomalous Dependence between Spin–Orbit Coupling and Dimensionality in Lead Halide Perovskites

Citation Formats

References (51)

Similar Records

Related Subjects