“Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers

Tantardini, Christian; Kokott, Sebastian; Gonze, Xavier; Levchenko, Sergey V.; Saidi, Wissam A.

doi:10.1016/j.apmt.2022.101380

Title: “Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers

Journal Article · 20 January 2022 · Applied Materials Today

DOI: https://doi.org/10.1016/j.apmt.2022.101380 · OSTI ID:1981541

Tantardini, Christian ^[1]; Kokott, Sebastian ^[2]; Gonze, Xavier ^[3]; Levchenko, Sergey V. ^[4]; Saidi, Wissam A. ^[5]

Institute of Solid State Chemistry and Mechanochemistry, Novosibirsk (Russian Federation); Skolkovo Institute of Science and Technology, Moscow (Russian Federation)
Fritz Haber Institute of the Max Planck Society, Berlin (Germany)
Skolkovo Institute of Science and Technology, Moscow (Russian Federation); Universite Catholique de Louvain, Louvain-la-Neuve (Belgium)
Skolkovo Institute of Science and Technology, Moscow (Russian Federation)
Univ. of Pittsburgh, PA (United States)

In the simplest picture, a “self-trapped” polaron forms when an excess electron or hole deforms a crystal lattice, creating a potential well with bound states. Properties of self-trapped polarons in methylammonium lead iodide perovskite (MAPbI₃), which is widely used as solar cell absorber, are of great interest, and are a subject of ongoing investigations and debates concerning the existence of large polarons with the co-presence of metastable self-trapping. Herein, we employ a self-interaction-free density functional theory method to investigate the stability of small polarons in tetragonal MAPbI₃ phase. The electron small polaron is found to be unstable, while the hole small polaron is found to be metastable at realistic operation temperatures of solar cells. Further, the hole polaron is found to have a hole band close to the conduction band, which in conjunction with its metastability suggests that small polarons will have an appreciable effect on charge-carrier recombinations in MAPbI₃. Further, in this study, we posit that the existence of the metastable polarons in addition to the large polarons may explain the experimentally observed non-monotonic temperature dependence of bimolecular charge-carrier recombination rate in tetragonal MAPbI₃ phase.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility (ALCF)

Sponsoring Organization:: USDOE; National Science Foundation (NSF); RSCF-INSF; FRS-FNRS Belgium

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1981541

Journal Information:: Applied Materials Today, Journal Name: Applied Materials Today Journal Issue: C Vol. 26; ISSN 2352-9407

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (94)

Temperature-Dependent Charge-Carrier Dynamics in CH ₃ NH ₃ PbI ₃ Perovskite Thin Films Milot, Rebecca L.; Eperon, Giles E.; Snaith, Henry J. Advanced Functional Materials, Vol. 25, Issue 39 https://doi.org/10.1002/adfm.201502340	journal	September 2015
Charge-Carrier Dynamics and Mobilities in Formamidinium Lead Mixed-Halide Perovskites Rehman, Waqaas; Milot, Rebecca L.; Eperon, Giles E. Advanced Materials, Vol. 27, Issue 48 https://doi.org/10.1002/adma.201502969	journal	September 2015
Polarons and Charge Localization in Metal‐Halide Semiconductors for Photovoltaic and Light‐Emitting Devices Buizza, Leonardo R. V.; Herz, Laura M. Advanced Materials, Vol. 33, Issue 24 https://doi.org/10.1002/adma.202007057	journal	May 2021
Bromine Doping of MAPbI ₃ Films Deposited via Chemical Vapor Deposition Enables Efficient and Photo‐Stable Self‐Powered Photodetectors Pammi, Sri Venkata Narayana; Tran, Van‐Dang; Maddaka, Reddeppa Advanced Optical Materials, Vol. 8, Issue 19 https://doi.org/10.1002/adom.202000845	journal	July 2020
Electrostatic interactions between charged defects in supercells Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G. physica status solidi (b), Vol. 248, Issue 5 https://doi.org/10.1002/pssb.201046289	journal	December 2010
Perovskite Solar Cells: From Materials to Devices Jung, Hyun Suk; Park, Nam-Gyu Small, Vol. 11, Issue 1 https://doi.org/10.1002/smll.201402767	journal	October 2014
Studies of polaron motion Holstein, T. Annals of Physics, Vol. 8, Issue 3 https://doi.org/10.1016/0003-4916(59)90003-X	journal	November 1959
The 1: 2: 3: 4 theorem and the ground state of free polarons Lemmens, L. F.; Devresse, J. T. Solid State Communications, Vol. 12, Issue 10 https://doi.org/10.1016/0038-1098(73)90038-0	journal	May 1973
Hybrid Perovskites for Photovoltaics: Charge-Carrier Recombination, Diffusion, and Radiative Efficiencies Johnston, Michael B.; Herz, Laura M. Accounts of Chemical Research, Vol. 49, Issue 1 https://doi.org/10.1021/acs.accounts.5b00411	journal	December 2015
Anharmonicity and Octahedral Tilting in Hybrid Vacancy-Ordered Double Perovskites Maughan, Annalise E.; Ganose, Alex M.; Candia, Andrew M. Chemistry of Materials, Vol. 30, Issue 2 https://doi.org/10.1021/acs.chemmater.7b04516	journal	December 2017
Intriguing Optoelectronic Properties of Metal Halide Perovskites Manser, Joseph S.; Christians, Jeffrey A.; Kamat, Prashant V. Chemical Reviews, Vol. 116, Issue 21 https://doi.org/10.1021/acs.chemrev.6b00136	journal	June 2016
Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids Borlido, Pedro; Aull, Thorsten; Huran, Ahmad W. Journal of Chemical Theory and Computation, Vol. 15, Issue 9 https://doi.org/10.1021/acs.jctc.9b00322	journal	July 2019
Assessing Temperature Dependence of Drift Mobility in Methylammonium Lead Iodide Perovskite Single Crystals Shrestha, Shreetu; Matt, Gebhard J.; Osvet, Andres The Journal of Physical Chemistry C, Vol. 122, Issue 11 https://doi.org/10.1021/acs.jpcc.8b00341	journal	February 2018
Polarons in Halide Perovskites: A Perspective Ghosh, Dibyajyoti; Welch, Eric; Neukirch, Amanda J. The Journal of Physical Chemistry Letters, Vol. 11, Issue 9 https://doi.org/10.1021/acs.jpclett.0c00018	journal	March 2020
Photoinduced Reversible Structural Transformations in Free-Standing CH ₃ NH ₃ PbI ₃ Perovskite Films Gottesman, Ronen; Gouda, Laxman; Kalanoor, Basanth S. The Journal of Physical Chemistry Letters, Vol. 6, Issue 12 https://doi.org/10.1021/acs.jpclett.5b00994	journal	June 2015
Understanding the Implication of Carrier Diffusion Length in Photovoltaic Cells Hodes, Gary; Kamat, Prashant V. The Journal of Physical Chemistry Letters, Vol. 6, Issue 20 https://doi.org/10.1021/acs.jpclett.5b02052	journal	September 2015
Are Mobilities in Hybrid Organic–Inorganic Halide Perovskites Actually “High”? Brenner, Thomas M.; Egger, David A.; Rappe, Andrew M. The Journal of Physical Chemistry Letters, Vol. 6, Issue 23 https://doi.org/10.1021/acs.jpclett.5b02390	journal	November 2015
Phonon–Electron Scattering Limits Free Charge Mobility in Methylammonium Lead Iodide Perovskites Karakus, Melike; Jensen, Søren A.; D’Angelo, Francesco The Journal of Physical Chemistry Letters, Vol. 6, Issue 24 https://doi.org/10.1021/acs.jpclett.5b02485	journal	December 2015
Rashba Effect and Carrier Mobility in Hybrid Organic–Inorganic Perovskites Yu, Zhi-Gang The Journal of Physical Chemistry Letters, Vol. 7, Issue 16 https://doi.org/10.1021/acs.jpclett.6b01404	journal	July 2016
Predicting Band Gaps with Hybrid Density Functionals Garza, Alejandro J.; Scuseria, Gustavo E. The Journal of Physical Chemistry Letters, Vol. 7, Issue 20 https://doi.org/10.1021/acs.jpclett.6b01807	journal	October 2016
Segregation of Native Defects to the Grain Boundaries in Methylammonium Lead Iodide Perovskite Shan, Weitao; Saidi, Wissam A. The Journal of Physical Chemistry Letters, Vol. 8, Issue 23 https://doi.org/10.1021/acs.jpclett.7b02727	journal	November 2017
How Lattice Dynamics Moderate the Electronic Properties of Metal-Halide Perovskites Herz, Laura M. The Journal of Physical Chemistry Letters, Vol. 9, Issue 23 https://doi.org/10.1021/acs.jpclett.8b02811	journal	November 2018
Effects of Electron–Phonon Coupling on Electronic Properties of Methylammonium Lead Iodide Perovskites Saidi, Wissam A.; Kachmar, Ali The Journal of Physical Chemistry Letters, Vol. 9, Issue 24 https://doi.org/10.1021/acs.jpclett.8b03164	journal	December 2018
Polaron Stabilization by Cooperative Lattice Distortion and Cation Rotations in Hybrid Perovskite Materials Neukirch, Amanda J.; Nie, Wanyi; Blancon, Jean-Christophe Nano Letters, Vol. 16, Issue 6 https://doi.org/10.1021/acs.nanolett.6b01218	journal	May 2016
Charge-Carrier Mobilities in Metal Halide Perovskites: Fundamental Mechanisms and Limits Herz, Laura M. ACS Energy Letters, Vol. 2, Issue 7 https://doi.org/10.1021/acsenergylett.7b00276	journal	June 2017
Origin of Low Carrier Mobilities in Halide Perovskites Poncé, Samuel; Schlipf, Martin; Giustino, Feliciano ACS Energy Letters, Vol. 4, Issue 2 https://doi.org/10.1021/acsenergylett.8b02346	journal	January 2019
Perovskites for Solar Thermoelectric Applications: A First Principle Study of CH ₃ NH ₃ AI ₃ (A = Pb and Sn) He, Yuping; Galli, Giulia Chemistry of Materials, Vol. 26, Issue 18 https://doi.org/10.1021/cm5026766	journal	August 2014
Improved Understanding of the Electronic and Energetic Landscapes of Perovskite Solar Cells: High Local Charge Carrier Mobility, Reduced Recombination, and Extremely Shallow Traps Oga, Hikaru; Saeki, Akinori; Ogomi, Yuhei Journal of the American Chemical Society, Vol. 136, Issue 39 https://doi.org/10.1021/ja506936f	journal	September 2014
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051 https://doi.org/10.1021/ja809598r	journal	May 2009
Accurate Band Gaps for Semiconductors from Density Functional Theory Xiao, Hai; Tahir-Kheli, Jamil; Goddard, William A. The Journal of Physical Chemistry Letters, Vol. 2, Issue 3 https://doi.org/10.1021/jz101565j	journal	January 2011
Perovskites: The Emergence of a New Era for Low-Cost, High-Efficiency Solar Cells Snaith, Henry J. The Journal of Physical Chemistry Letters, Vol. 4, Issue 21, p. 3623-3630 https://doi.org/10.1021/jz4020162	journal	October 2013
Homogeneous Emission Line Broadening in the Organo Lead Halide Perovskite CH ₃ NH ₃ PbI _{3– x} Cl _x Wehrenfennig, Christian; Liu, Mingzhen; Snaith, Henry J. The Journal of Physical Chemistry Letters, Vol. 5, Issue 8 https://doi.org/10.1021/jz500434p	journal	March 2014
Crystal Structures, Optical Properties, and Effective Mass Tensors of CH ₃ NH ₃ PbX ₃ (X = I and Br) Phases Predicted from HSE06 Feng, Jing; Xiao, Bing The Journal of Physical Chemistry Letters, Vol. 5, Issue 7 https://doi.org/10.1021/jz500480m	journal	March 2014
Thermally Activated Exciton Dissociation and Recombination Control the Carrier Dynamics in Organometal Halide Perovskite Savenije, Tom J.; Ponseca, Carlito S.; Kunneman, Lucas The Journal of Physical Chemistry Letters, Vol. 5, Issue 13 https://doi.org/10.1021/jz500858a	journal	June 2014
Role of Dispersive Interactions in Determining Structural Properties of Organic–Inorganic Halide Perovskites: Insights from First-Principles Calculations Egger, David A.; Kronik, Leeor The Journal of Physical Chemistry Letters, Vol. 5, Issue 15 https://doi.org/10.1021/jz5012934	journal	July 2014
Nanocrystals of Cesium Lead Halide Perovskites (CsPbX ₃ , X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut Protesescu, Loredana; Yakunin, Sergii; Bodnarchuk, Maryna I. Nano Letters, Vol. 15, Issue 6 https://doi.org/10.1021/nl5048779	journal	February 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
Light-activated photocurrent degradation and self-healing in perovskite solar cells Nie, Wanyi; Blancon, Jean-Christophe; Neukirch, Amanda J. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11574	journal	May 2016
Electron–phonon coupling in hybrid lead halide perovskites Wright, Adam D.; Verdi, Carla; Milot, Rebecca L. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11755	journal	May 2016
Enhancing photoluminescence yields in lead halide perovskites by photon recycling and light out-coupling Richter, Johannes M.; Abdi-Jalebi, Mojtaba; Sadhanala, Aditya Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13941	journal	December 2016
The emergence of perovskite solar cells Green, Martin A.; Ho-Baillie, Anita; Snaith, Henry J. Nature Photonics, Vol. 8, Issue 7, p. 506-514 https://doi.org/10.1038/nphoton.2014.134	journal	July 2014
Bimolecular recombination in methylammonium lead triiodide perovskite is an inverse absorption process Davies, Christopher L.; Filip, Marina R.; Patel, Jay B. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-017-02670-2	journal	January 2018
Probing femtosecond lattice displacement upon photo-carrier generation in lead halide perovskite Batignani, Giovanni; Fumero, Giuseppe; Srimath Kandada, Ajay Ram Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04367-6	journal	May 2018
Dynamic emission Stokes shift and liquid-like dielectric solvation of band edge carriers in lead-halide perovskites Guo, Yinsheng; Yaffe, Omer; Hull, Trevor D. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-09057-5	journal	March 2019
Dynamic shortening of disorder potentials in anharmonic halide perovskites Gehrmann, Christian; Egger, David A. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11087-y	journal	July 2019
Thermochemical electronegativities of the elements Tantardini, Christian; Oganov, Artem R. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-22429-0	journal	April 2021
Coherent vibrational dynamics reveals lattice anharmonicity in organic–inorganic halide perovskite nanocrystals Debnath, Tushar; Sarker, Debalaya; Huang, He Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-22934-2	journal	May 2021
Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning Borlido, Pedro; Schmidt, Jonathan; Huran, Ahmad W. npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-00360-0	journal	July 2020
Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap Miglio, Anna; Brousseau-Couture, Véronique; Godbout, Emile npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-00434-z	journal	November 2020
Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9% Kim, Hui-Seon; Lee, Chang-Ryul; Im, Jeong-Hyeok Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00591	journal	August 2012
Bulk crystal growth of hybrid perovskite material CH ₃ NH ₃ PbI ₃ Dang, Yangyang; Liu, Yang; Sun, Youxuan CrystEngComm, Vol. 17, Issue 3 https://doi.org/10.1039/C4CE02106A	journal	January 2015
The nature of excess electrons in anatase and rutile from hybrid DFT and RPA Spreafico, Clelia; VandeVondele, Joost Phys. Chem. Chem. Phys., Vol. 16, Issue 47 https://doi.org/10.1039/C4CP03981E	journal	January 2014
Organohalide lead perovskites for photovoltaic applications Gao, Peng; Grätzel, Michael; Nazeeruddin, Mohammad K. Energy Environ. Sci., Vol. 7, Issue 8 https://doi.org/10.1039/C4EE00942H	journal	January 2014
Perovskite photovoltaics: a high-efficiency newcomer to the solar cell family Wang, Baohua; Xiao, Xudong; Chen, Tao Nanoscale, Vol. 6, Issue 21 https://doi.org/10.1039/C4NR04144E	journal	January 2014
High intrinsic carrier mobility and photon absorption in the perovskite CH ₃ NH ₃ PbI ₃ Wang, Youwei; Zhang, Yubo; Zhang, Peihong Physical Chemistry Chemical Physics, Vol. 17, Issue 17 https://doi.org/10.1039/C5CP00448A	journal	January 2015
Optical phonons in methylammonium lead halide perovskites and implications for charge transport Sendner, Michael; Nayak, Pabitra K.; Egger, David A. Materials Horizons, Vol. 3, Issue 6 https://doi.org/10.1039/C6MH00275G	journal	January 2016
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
Crystal structure resolution of an insulator due to the cooperative Jahn–Teller effect through Bader's theory: the challenging case of cobaltite oxide Y114 Tantardini, Christian; Benassi, Enrico Dalton Transactions, Vol. 47, Issue 15 https://doi.org/10.1039/C8DT00073E	journal	January 2018
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
Ion migration in Br-doped MAPbI₃ and its inhibition mechanisms investigated via quantum dynamics simulations Zhang, Bing; Liao, Yinjie; Tong, Lei Physical Chemistry Chemical Physics, Vol. 22, Issue 15 https://doi.org/10.1039/D0CP00866D	journal	January 2020
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional Heyd, Jochen; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192 https://doi.org/10.1063/1.1760074	journal	July 2004
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
Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells Frost, Jarvist M.; Butler, Keith T.; Walsh, Aron APL Materials, Vol. 2, Issue 8 https://doi.org/10.1063/1.4890246	journal	August 2014
Nature of the cubic to tetragonal phase transition in methylammonium lead iodide perovskite Saidi, Wissam A.; Choi, Joshua J. The Journal of Chemical Physics, Vol. 145, Issue 14 https://doi.org/10.1063/1.4964094	journal	October 2016
Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH ₃ NH ₃ PbBr ₃ using terahertz time-domain spectroscopy Zhao, Daming; Skelton, Jonathan M.; Hu, Hongwei Applied Physics Letters, Vol. 111, Issue 20 https://doi.org/10.1063/1.4993524	journal	November 2017
Understanding band gaps of solids in generalized Kohn–Sham theory Perdew, John P.; Yang, Weitao; Burke, Kieron Proceedings of the National Academy of Sciences, Vol. 114, Issue 11 https://doi.org/10.1073/pnas.1621352114	journal	March 2017
The lifetime of electrons, holes and excitons before self-trapping Mott, N. F.; Stoneham, A. M. Journal of Physics C: Solid State Physics, Vol. 10, Issue 17 https://doi.org/10.1088/0022-3719/10/17/022	journal	September 1977
Auger recombination in direct-gap semiconductors: band-structure effects Haug, A. Journal of Physics C: Solid State Physics, Vol. 16, Issue 21 https://doi.org/10.1088/0022-3719/16/21/017	journal	July 1983
First-principles supercell calculations of small polarons with proper account for long-range polarization effects Kokott, Sebastian; Levchenko, Sergey V.; Rinke, Patrick New Journal of Physics, Vol. 20, Issue 3 https://doi.org/10.1088/1367-2630/aaaf44	journal	March 2018
Proof that ∂ E ∂ n i = ε in density-functional theory Janak, J. F. Physical Review B, Vol. 18, Issue 12 https://doi.org/10.1103/PhysRevB.18.7165	journal	December 1978
Electron localization with and without barrier formation Kabanov, V. V.; Mashtakov, O. Yu. Physical Review B, Vol. 47, Issue 10 https://doi.org/10.1103/PhysRevB.47.6060	journal	March 1993
Periodic boundary conditions in ab initio calculations Makov, G.; Payne, M. C. Physical Review B, Vol. 51, Issue 7 https://doi.org/10.1103/PhysRevB.51.4014	journal	February 1995
Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals Clark, S. J.; Robertson, J.; Lany, S. Physical Review B, Vol. 81, Issue 11 https://doi.org/10.1103/PhysRevB.81.115311	journal	March 2010
Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators Sadigh, Babak; Erhart, Paul; Åberg, Daniel Physical Review B, Vol. 92, Issue 7 https://doi.org/10.1103/PhysRevB.92.075202	journal	August 2015
Erratum: Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators [Phys. Rev. B92, 075202 (2015)] Sadigh, Babak; Erhart, Paul; Åberg, Daniel Physical Review B, Vol. 92, Issue 19 https://doi.org/10.1103/PhysRevB.92.199905	journal	November 2015
DFT+ U study of self-trapping, trapping, and mobility of oxygen-type hole polarons in barium stannate Geneste, Grégory; Amadon, Bernard; Torrent, Marc Physical Review B, Vol. 96, Issue 13 https://doi.org/10.1103/PhysRevB.96.134123	journal	October 2017
Calculating polaron mobility in halide perovskites Frost, Jarvist Moore Physical Review B, Vol. 96, Issue 19 https://doi.org/10.1103/PhysRevB.96.195202	journal	November 2017
Ab initio theory of polarons: Formalism and applications Sio, Weng Hong; Verdi, Carla; Poncé, Samuel Physical Review B, Vol. 99, Issue 23 https://doi.org/10.1103/PhysRevB.99.235139	journal	June 2019
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Tkatchenko, Alexandre; Scheffler, Matthias Physical Review Letters, Vol. 102, Issue 7 https://doi.org/10.1103/PhysRevLett.102.073005	journal	February 2009
First-Principles Calculations of the Urbach Tail in the Optical Absorption Spectra of Silica Glass Sadigh, B.; Erhart, P.; Åberg, D. Physical Review Letters, Vol. 106, Issue 2 https://doi.org/10.1103/PhysRevLett.106.027401	journal	January 2011
Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite CH 3 NH 3 PbI 3 from Multiphonon Fröhlich Coupling Schlipf, Martin; Poncé, Samuel; Giustino, Feliciano Physical Review Letters, Vol. 121, Issue 8 https://doi.org/10.1103/PhysRevLett.121.086402	journal	August 2018
Quasiparticle energies in semiconductors: Self-energy correction to the local-density approximation Gygi, F.; Baldereschi, A. Physical Review Letters, Vol. 62, Issue 18 https://doi.org/10.1103/PhysRevLett.62.2160	journal	May 1989
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
Femtosecond Dynamics of the Exciton Self-Trapping Process in a Quasi-One-Dimensional Halogen-Bridged Platinum Complex Tomimoto, S.; Nansei, H.; Saito, S. Physical Review Letters, Vol. 81, Issue 2 https://doi.org/10.1103/PhysRevLett.81.417	journal	July 1998
One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory Huhn, William P.; Blum, Volker Physical Review Materials, Vol. 1, Issue 3 https://doi.org/10.1103/PhysRevMaterials.1.033803	journal	August 2017
Exciton-polaron spectral structures in two-dimensional hybrid lead-halide perovskites Neutzner, Stefanie; Thouin, Félix; Cortecchia, Daniele Physical Review Materials, Vol. 2, Issue 6 https://doi.org/10.1103/PhysRevMaterials.2.064605	journal	June 2018
Electron-phonon interactions from first principles Giustino, Feliciano Reviews of Modern Physics, Vol. 89, Issue 1 https://doi.org/10.1103/RevModPhys.89.015003	journal	February 2017
Ultrafast correlated charge and lattice motion in a hybrid metal halide perovskite Lan, Yang; Dringoli, Benjamin J.; Valverde-Chávez, David A. Science Advances, Vol. 5, Issue 5 https://doi.org/10.1126/sciadv.aaw5558	journal	May 2019
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites Lee, M. M.; Teuscher, J.; Miyasaka, T. Science, Vol. 338, Issue 6107, p. 643-647 https://doi.org/10.1126/science.1228604	journal	October 2012
A Proposed Model of Excitonic Mechanism for Defect Formation in Alkali Halides Toyozawa, Yutaka Journal of the Physical Society of Japan, Vol. 44, Issue 2 https://doi.org/10.1143/JPSJ.44.482	journal	February 1978
Dynamical Aspects of Self-Trapping of 1 s Excitons in RbI and KI Unuma, Yutaka; Masumoto, Yasuaki; Shionoya, Shigeo Journal of the Physical Society of Japan, Vol. 52, Issue 12 https://doi.org/10.1143/JPSJ.52.4277	journal	December 1983
Self-Trapping of an Electron by the Acoustical Mode of Lattice Vibration. I Toyozawa, Yutaka Progress of Theoretical Physics, Vol. 26, Issue 1 https://doi.org/10.1143/PTP.26.29	journal	July 1961
Charge-Carrier Dynamics in Organic-Inorganic Metal Halide Perovskites Herz, Laura M. Annual Review of Physical Chemistry, Vol. 67, Issue 1 https://doi.org/10.1146/annurev-physchem-040215-112222	journal	May 2016
The expanding world of hybrid perovskites: materials properties and emerging applications Brittman, Sarah; Adhyaksa, Gede Widia Pratama; Garnett, Erik Christian MRS Communications, Vol. 5, Issue 1 https://doi.org/10.1557/mrc.2015.6	journal	March 2015

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