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Title: Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3

Abstract

Organometal halide perovskites are promising solar-cell materials for next-generation photovoltaic applications. The long carrier lifetime and diffusion length of these materials make them very attractive for use in light absorbers and carrier transporters. While these aspects of organometal halide perovskites have attracted the most attention, the consequences of the Rashba effect, driven by strong spin-orbit coupling, on the photovoltaic properties of these materials are largely unexplored. In this work, taking the electronic structure of CH3NH3PbI3 (methylammonium lead iodide) as an example, we propose an intrinsic mechanism for enhanced carrier lifetime in three-dimensional (3D) Rashba materials. On the basis of first-principles calculations and a Rashba spin-orbit model, we demonstrate that the recombination rate is reduced due to the spin-forbidden transition. These results are important for understanding the fundamental physics of organometal halide perovskites and for optimizing and designing the materials with better performance. The proposed mechanism including spin degrees of freedom offers a new paradigm of using 3D Rashba materials for photovoltaic applications.

Authors:
 [1];  [1];  [2];  [1]
+ Show Author Affiliations
  1. Univ. of Pennsylvania, Philadelphia, PA (United States)
  2. Carnegie Inst. of Science, Washington, DC (United States). Geophysical Lab.
Publication Date:
Research Org.:
Univ. of Pennsylvania, Philadelphia, PA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); US Department of the Navy, Office of Naval Research (ONR); National Science Foundation (NSF); Carnegie Institution of Science
OSTI Identifier:
1867848
Grant/Contract Number:  
FG02-07ER46431; N00014-14-1-0761; CBET-1159736
Resource Type:
Accepted Manuscript
Journal Name:
Nano Letters
Additional Journal Information:
Journal Volume: 15; Journal Issue: 12; Related Information: NOTICE: The article has a correction to figure 1. See: https://pubs.acs.org/doi/10.1021/acs.nanolett.6b04300; Journal ID: ISSN 1530-6984
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Organometal halide perovskite; carrier lifetime; electron−phonon coupling; Rashba spin−orbit coupling; spin-forbidden transition

Citation Formats

Zheng, Fan, Tan, Liang Z., Liu, Shi, and Rappe, Andrew M. Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3. United States: N. p., 2015. Web. doi:10.1021/acs.nanolett.5b01854.
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Zheng, Fan, Tan, Liang Z., Liu, Shi, & Rappe, Andrew M. Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3. United States. https://doi.org/10.1021/acs.nanolett.5b01854
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Zheng, Fan, Tan, Liang Z., Liu, Shi, and Rappe, Andrew M. Fri . "Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3". United States. https://doi.org/10.1021/acs.nanolett.5b01854. https://www.osti.gov/servlets/purl/1867848.
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@article{osti_1867848,
title = {Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3},
author = {Zheng, Fan and Tan, Liang Z. and Liu, Shi and Rappe, Andrew M.},
abstractNote = {Organometal halide perovskites are promising solar-cell materials for next-generation photovoltaic applications. The long carrier lifetime and diffusion length of these materials make them very attractive for use in light absorbers and carrier transporters. While these aspects of organometal halide perovskites have attracted the most attention, the consequences of the Rashba effect, driven by strong spin-orbit coupling, on the photovoltaic properties of these materials are largely unexplored. In this work, taking the electronic structure of CH3NH3PbI3 (methylammonium lead iodide) as an example, we propose an intrinsic mechanism for enhanced carrier lifetime in three-dimensional (3D) Rashba materials. On the basis of first-principles calculations and a Rashba spin-orbit model, we demonstrate that the recombination rate is reduced due to the spin-forbidden transition. These results are important for understanding the fundamental physics of organometal halide perovskites and for optimizing and designing the materials with better performance. The proposed mechanism including spin degrees of freedom offers a new paradigm of using 3D Rashba materials for photovoltaic applications.},
doi = {10.1021/acs.nanolett.5b01854},
journal = {Nano Letters},
number = 12,
volume = 15,
place = {United States},
year = {Fri Nov 06 00:00:00 EST 2015},
month = {Fri Nov 06 00:00:00 EST 2015}
}
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https://doi.org/10.1021/acs.nanolett.5b01854
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    Circular photogalvanic spectroscopy of Rashba splitting in 2D hybrid organic–inorganic perovskite multiple quantum wells
    journal, January 2020

    Planar Hall effect and anisotropic magnetoresistance in polar-polar interface of LaVO3-KTaO3 with strong spin-orbit coupling
    journal, February 2020

    The influence of the Rashba effect
    journal, April 2018

    The ground exciton state of formamidinium lead bromide perovskite nanocrystals is a singlet dark state
    journal, May 2019

    • Tamarat, Philippe; Bodnarchuk, Maryna I.; Trebbia, Jean-Baptiste
    • Nature Materials, Vol. 18, Issue 7
    • DOI: 10.1038/s41563-019-0364-x

    Multi Band Gap Electronic Structure in CH3NH3PbI3
    journal, February 2019

    Enhancing the carrier thermalization time in organometallic perovskites by halide mixing
    journal, January 2016

    • Madjet, Mohamed El-Amine; Akimov, Alexey V.; El-Mellouhi, Fadwa
    • Physical Chemistry Chemical Physics, Vol. 18, Issue 7
    • DOI: 10.1039/c5cp06603d

    Computer calculations across time and length scales in photovoltaic solar cells
    journal, January 2016

    • Bernardi, Marco; Grossman, Jeffrey C.
    • Energy & Environmental Science, Vol. 9, Issue 7
    • DOI: 10.1039/c6ee01010e

    Indirect to direct bandgap transition in methylammonium lead halide perovskite
    journal, January 2017

    • Wang, Tianyi; Daiber, Benjamin; Frost, Jarvist M.
    • Energy & Environmental Science, Vol. 10, Issue 2
    • DOI: 10.1039/c6ee03474h

    Energy level diagram of HC(NH 2 ) 2 PbI 3 single crystal evaluated by electrical and optical analyses
    journal, January 2018

    • Sekimoto, Takeyuki; Suzuka, Michio; Yokoyama, Tomoyasu
    • Physical Chemistry Chemical Physics, Vol. 20, Issue 3
    • DOI: 10.1039/c7cp07477h

    Chaotization of internal motion of excitons in ultrathin layers by spin–orbit coupling
    journal, January 2018

    • Stephanovich, V. A.; Sherman, E. Ya.
    • Physical Chemistry Chemical Physics, Vol. 20, Issue 11
    • DOI: 10.1039/c7cp07949d

    Pressure-induced dramatic changes in organic–inorganic halide perovskites
    journal, January 2017

    • Lü, Xujie; Yang, Wenge; Jia, Quanxi
    • Chemical Science, Vol. 8, Issue 10
    • DOI: 10.1039/c7sc01845b

    Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite
    journal, January 2017

    • Wallace, Suzanne K.; Svane, Katrine L.; Huhn, William P.
    • Sustainable Energy & Fuels, Vol. 1, Issue 6
    • DOI: 10.1039/c7se00277g

    Circularly polarized photoluminescence and Hanle effect measurements of spin relaxation in organic–inorganic hybrid perovskite films
    journal, January 2018

    • Wang, Ruizhi; Hu, Shu; Yang, Xiao
    • Journal of Materials Chemistry C, Vol. 6, Issue 12
    • DOI: 10.1039/c7tc05916g

    Large polaron formation and its effect on electron transport in hybrid perovskites
    journal, January 2019

    • Zheng, Fan; Wang, Lin-wang
    • Energy & Environmental Science, Vol. 12, Issue 4
    • DOI: 10.1039/c8ee03369b

    Structure and property tunability in monolayer halide lead-free double hybrid perovskites: effects of Rashba and biaxial strain
    journal, January 2019

    • Liu, Qi; Liang, WanZhen
    • Journal of Materials Chemistry A, Vol. 7, Issue 18
    • DOI: 10.1039/c9ta01647c

    Double peak emission in lead halide perovskites by self-absorption
    journal, January 2020

    • Schötz, Konstantin; Askar, Abdelrahman M.; Peng, Wei
    • Journal of Materials Chemistry C, Vol. 8, Issue 7
    • DOI: 10.1039/c9tc06251c

    Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells
    journal, September 2016

    • Azarhoosh, Pooya; McKechnie, Scott; Frost, Jarvist M.
    • APL Materials, Vol. 4, Issue 9
    • DOI: 10.1063/1.4955028

    Stability and carrier mobility of organic-inorganic hybrid perovskite CH 3 NH 3 PbI 3 in two-dimensional limit
    journal, October 2017

    • Huang, Kui; Lai, Kang; Yan, Chang-Lin
    • The Journal of Chemical Physics, Vol. 147, Issue 16
    • DOI: 10.1063/1.4999244

    Steady-state microwave conductivity reveals mobility-lifetime product in methylammonium lead iodide
    journal, October 2018

    • Labram, John G.; Perry, Erin E.; Venkatesan, Naveen R.
    • Applied Physics Letters, Vol. 113, Issue 15
    • DOI: 10.1063/1.5041959

    Water in hybrid perovskites: Bulk MAPbI 3 degradation via super-hydrous state
    journal, April 2019

    • Kakekhani, Arvin; Katti, Radhika N.; Rappe, Andrew M.
    • APL Materials, Vol. 7, Issue 4
    • DOI: 10.1063/1.5087290

    Ultrafast acoustic phonon scattering in CH 3 NH 3 PbI 3 revealed by femtosecond four-wave mixing
    journal, October 2019

    • March, Samuel A.; Riley, Drew B.; Clegg, Charlotte
    • The Journal of Chemical Physics, Vol. 151, Issue 14
    • DOI: 10.1063/1.5120385

    Helicity-dependent terahertz photocurrent and phonon dynamics in hybrid metal halide perovskites
    journal, December 2019

    • Cheng, D.; Liu, Z.; Luo, L.
    • The Journal of Chemical Physics, Vol. 151, Issue 24
    • DOI: 10.1063/1.5127767

    Origin of long lifetime of band-edge charge carriers in organic–inorganic lead iodide perovskites
    journal, July 2017

    • Chen, Tianran; Chen, Wei-Liang; Foley, Benjamin J.
    • Proceedings of the National Academy of Sciences, Vol. 114, Issue 29
    • DOI: 10.1073/pnas.1704421114

    Structural fluctuations cause spin-split states in tetragonal (CH 3 NH 3 )PbI 3 as evidenced by the circular photogalvanic effect
    journal, September 2018

    • Niesner, Daniel; Hauck, Martin; Shrestha, Shreetu
    • Proceedings of the National Academy of Sciences, Vol. 115, Issue 38
    • DOI: 10.1073/pnas.1805422115

    Temperature-dependent optical properties of hybrid organic–inorganic perovskite single crystals (CH 3 NH 3 PbI 3 and CH 3 NH 3 PbBr 3 )
    journal, June 2019

    • Park, Sangheon; Seo, Yu-Seong; Ahn, Chang Won
    • Journal of Physics D: Applied Physics, Vol. 52, Issue 33
    • DOI: 10.1088/1361-6463/ab20fa

    Modeling hybrid perovskites by molecular dynamics
    journal, November 2016

    • Mattoni, Alessandro; Filippetti, Alessio; Caddeo, Claudia
    • Journal of Physics: Condensed Matter, Vol. 29, Issue 4
    • DOI: 10.1088/1361-648x/29/4/043001

    Monolayer CS as a metal-free photocatalyst with high carrier mobility and tunable band structure: a first-principles study
    journal, January 2018

    • Yang, Xiao-Le; Ye, Xiao-Juan; Liu, Chun-Sheng
    • Journal of Physics: Condensed Matter, Vol. 30, Issue 6
    • DOI: 10.1088/1361-648x/aaa48f

    Terahertz surface and interface emission spectroscopy for advanced materials
    journal, February 2019

    • Huang, Yuanyuan; Yao, Zehan; He, Chuan
    • Journal of Physics: Condensed Matter, Vol. 31, Issue 15
    • DOI: 10.1088/1361-648x/ab00c0

    A study of structural phase transitions and optoelectronic properties of perovskite-type hydride MgFeH 3 : ab initio calculations
    journal, May 2019

    • Kurban, Mustafa; Kürkçü, Cihan; Yamçıçıer, Çağatay
    • Journal of Physics: Condensed Matter, Vol. 31, Issue 30
    • DOI: 10.1088/1361-648x/ab1c9e

    Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications
    journal, November 2019

    • Smith, Brendan; Akimov, Alexey V.
    • Journal of Physics: Condensed Matter, Vol. 32, Issue 7
    • DOI: 10.1088/1361-648x/ab5246

    Observation of long spin lifetime in MAPbBr 3 single crystals at room temperature
    journal, January 2020

    • Yang, Shijia; Vetter, Eric; Wang, Tonghui
    • Journal of Physics: Materials, Vol. 3, Issue 1
    • DOI: 10.1088/2515-7639/ab69b0

    Rashba spin splitting and photocatalytic properties of GeC − M SSe ( M = Mo , W) van der Waals heterostructures
    journal, October 2019

    Electronic band structure trends of perovskite halides: Beyond Pb and Sn to Ge and Si
    journal, May 2016

    Optical properties of the organic-inorganic hybrid perovskite C H 3 N H 3 Pb I 3 : Theory and experiment
    journal, August 2016

    Giant Rashba Splitting in CH 3 NH 3 PbBr 3 Organic-Inorganic Perovskite
    journal, September 2016

    Near-Band-Edge Optical Responses of CH 3 NH 3 PbCl 3 Single Crystals: Photon Recycling of Excitonic Luminescence
    journal, February 2018

    Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite CH 3 NH 3 PbI 3 from Multiphonon Fröhlich Coupling
    journal, August 2018

    Photoinduced Rashba Spin-to-Charge Conversion via an Interfacial Unoccupied State
    journal, June 2019

    Octahedral tilting instabilities in inorganic halide perovskites
    journal, February 2018

    First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions
    journal, April 2018

    Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent G W
    journal, October 2019

    Finite-temperature simulation of anharmonicity and octahedral tilting transitions in halide perovskites
    journal, November 2019

    Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites
    journal, July 2017

    Large polarons in lead halide perovskites
    journal, August 2017

    • Miyata, Kiyoshi; Meggiolaro, Daniele; Trinh, M. Tuan
    • Science Advances, Vol. 3, Issue 8
    • DOI: 10.1126/sciadv.1701217

    Lead halide perovskites: Crystal-liquid duality, phonon glass electron crystals, and large polaron formation
    journal, October 2017

    • Miyata, Kiyoshi; Atallah, Timothy L.; Zhu, X. -Y.
    • Science Advances, Vol. 3, Issue 10
    • DOI: 10.1126/sciadv.1701469

    Detailed balance analysis of plasmonic metamaterial perovskite solar cells
    journal, January 2019

    CsPbBr_3 perovskite quantum dots: saturable absorption properties and passively Q-switched visible lasers
    journal, January 2017

    • Li, Jingzhou; Dong, Hongxing; Xu, Bin
    • Photonics Research, Vol. 5, Issue 5
    • DOI: 10.1364/prj.5.000457

    Ultrahigh sensitivity of methylammonium lead tribromide perovskite single crystals to environmental gases
    text, January 2016

    • H. -H., Fang,; J., Even,; G. R., Blake,
    • The University of North Carolina at Chapel Hill University Libraries
    • DOI: 10.17615/qrkn-hv80

    Understanding the physical properties of hybrid perovskites for photovoltaic applications
    text, January 2017

    • Y., Shao,; J., Huang,; Y., Yan,
    • The University of North Carolina at Chapel Hill University Libraries
    • DOI: 10.17615/r8v8-0t85

    Emerging Characterizing Techniques in the Fine Structure Observation of Metal Halide Perovskite Crystal
    journal, May 2018

    Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 Monolayer
    journal, October 2018

    • Li, Xiaoyin; Zhang, Shunhong; Guo, Yaguang
    • Nanomaterials, Vol. 8, Issue 10
    • DOI: 10.3390/nano8100832

    Aggregation-induced emission in lamellar solids of colloidal perovskite quantum wells
    text, January 2017

    Optical Spintronics in Organic-Inorganic Perovskite Photovoltaics
    text, January 2016

    Local polar fluctuations in lead halide perovskite crystals
    text, January 2016

    Perspective: Theory and simulation of hybrid halide perovskites
    text, January 2017

    Dynamic Symmetry Breaking and Spin Splitting in Metal Halide Perovskites
    text, January 2017

    Spin-lattice and electron-phonon coupling in 3$d$/5$d$ hybrid Sr$_3$NiIrO$_6$
    text, January 2019

    Long-lived hot-carrier light emission and large blue shift in formamidinium tin triiodide perovskites
    journal, January 2018

    Infrared-pump electronic-probe of methylammonium lead iodide reveals electronically decoupled organic and inorganic sublattices
    journal, January 2019

    Author Correction: Indirect tail states formation by thermal-induced polar fluctuations in halide perovskites
    journal, March 2019

    Circular photogalvanic spectroscopy of Rashba splitting in 2D hybrid organic–inorganic perovskite multiple quantum wells
    journal, January 2020

    Multi Band Gap Electronic Structure in CH3NH3PbI3
    journal, February 2019

    Origin of Rashba Spin-Orbit Coupling in 2D and 3D Lead Iodide Perovskites
    journal, March 2020

    Perspective: Theory and simulation of hybrid halide perovskites
    journal, June 2017

    • Whalley, Lucy D.; Frost, Jarvist M.; Jung, Young-Kwang
    • The Journal of Chemical Physics, Vol. 146, Issue 22
    • DOI: 10.1063/1.4984964

    Long-lived polarization memory in the electronic states of lead-halide perovskites from local structural dynamics.
    text, January 2018

    • Rivett, Jasmine PH; Tan, Liang Z.; Price, Michael
    • Apollo - University of Cambridge Repository
    • DOI: 10.17863/cam.32068
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