Renormalization of excitonic properties by polar phonons

Park, Yoonjae; Limmer, David T.

doi:10.1063/5.0100738

Title: Renormalization of excitonic properties by polar phonons

Journal Article · Mon Sep 12 00:00:00 EDT 2022 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0100738· OSTI ID:1969052

^[1];

^[2]

University of California, Berkeley, CA (United States)
University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Kavli Energy NanoScience Institute, Berkeley, CA (United States)

We employ quasiparticle path integral molecular dynamics to study how the excitonic properties of model semiconductors are altered by electron–phonon coupling. We describe ways within a path integral representation of the system to evaluate the renormalized mass, binding energy, and radiative recombination rate of excitons in the presence of a fluctuating lattice. To illustrate this approach, we consider Fröhlich-type electron–phonon interactions and employ an imaginary time influence functional to incorporate phonon-induced effects nonperturbatively. The effective mass and binding energies are compared with perturbative and variational approaches, which provide qualitatively consistent trends. We evaluate electron-hole recombination rates as mediated through both trap-assisted and bimolecular processes, developing a consistent statistical mechanical approach valid in the reaction limited regime. These calculations demonstrate how phonons screen electron–hole interactions, generically reducing exciton binding energies and increasing their radiative lifetimes.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; Kwanjeong Educational Foundation; Alfred P. Sloan Foundation; USDOE

Grant/Contract Number:: AC02-05CH11231; KC3103; DEAC02-05-CH11231

OSTI ID:: 1969052

Alternate ID(s):: OSTI ID: 1886748

Journal Information:: Journal of Chemical Physics, Vol. 157, Issue 10; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (61)

Electrons in lattice fields Fröhlich, H. Advances in Physics, Vol. 3, Issue 11, p. 325-361 https://doi.org/10.1080/00018735400101213	journal	July 1954
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
Internal consistency of the path-integral calculation of the mass of the Fröhlich polaron Kornilovitch, Pavel Physical Review B, Vol. 71, Issue 9 https://doi.org/10.1103/physrevb.71.094301	journal	March 2005
Area and thickness dependence of Auger recombination in nanoplatelets Philbin, John P.; Brumberg, Alexandra; Diroll, Benjamin T. The Journal of Chemical Physics, Vol. 153, Issue 5 https://doi.org/10.1063/5.0012973	journal	August 2020
Excess Electrons in Liquids: Geometrical Perspectives Chandler, D.; Leung, K. Annual Review of Physical Chemistry, Vol. 45, Issue 1 https://doi.org/10.1146/annurev.pc.45.100194.003013	journal	October 1994
Treatment of the exciton-phonon interaction via functional integration. I. Harmonic trial actions Adamowski, Janusz; Gerlach, Bernd; Leschke, Hajo Physical Review B, Vol. 23, Issue 6 https://doi.org/10.1103/physrevb.23.2943	journal	March 1981
How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites Mayers, Matthew Z.; Tan, Liang Z.; Egger, David A. Nano Letters, Vol. 18, Issue 12 https://doi.org/10.1021/acs.nanolett.8b04276	journal	November 2018
Effective mass path integral simulations of quasiparticles in condensed phases Remsing, Richard C.; Bates, Jefferson E. The Journal of Chemical Physics, Vol. 153, Issue 12 https://doi.org/10.1063/5.0020555	journal	September 2020
Studies of polaron motion Holstein, T. Annals of Physics, Vol. 8, Issue 3 https://doi.org/10.1016/0003-4916(59)90002-8	journal	November 1959
Tuning the Fröhlich exciton-phonon scattering in monolayer MoS2 Miller, Bastian; Lindlau, Jessica; Bommert, Max Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-08764-3	journal	February 2019
Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids Chandler, David; Wolynes, Peter G. The Journal of Chemical Physics, Vol. 74, Issue 7 https://doi.org/10.1063/1.441588	journal	April 1981
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Electron-hole excitations and optical spectra from first principles Rohlfing, Michael; Louie, Steven G. Physical Review B, Vol. 62, Issue 8 https://doi.org/10.1103/physrevb.62.4927	journal	August 2000
Dynamic Exciton Polaron in Two-Dimensional Lead Halide Perovskites and Implications for Optoelectronic Applications Tao, Weijian; Zhang, Yao; Zhu, Haiming Accounts of Chemical Research, Vol. 55, Issue 3 https://doi.org/10.1021/acs.accounts.1c00626	journal	January 2022
Origin of Reversible Photoinduced Phase Separation in Hybrid Perovskites Bischak, Connor G.; Hetherington, Craig L.; Wu, Hao Nano Letters, Vol. 17, Issue 2 https://doi.org/10.1021/acs.nanolett.6b04453	journal	January 2017
Atomic and molecular quantum mechanics by the path integral molecular dynamics method Scharf, Dafna; Jortner, Joshua; Landman, Uzi Chemical Physics Letters, Vol. 130, Issue 6 https://doi.org/10.1016/0009-2614(86)80247-0	journal	October 1986
An electron–water pseudopotential for condensed phase simulation Schnitker, Jürgen; Rossky, Peter J. The Journal of Chemical Physics, Vol. 86, Issue 6 https://doi.org/10.1063/1.452002	journal	March 1987
$G W$ quasiparticle band gap of the hybrid organic-inorganic perovskite ${CH}_{3} {NH}_{3} {PbI}_{3}$ : Effect of spin-orbit interaction, semicore electrons, and self-consistency Filip, Marina R.; Giustino, Feliciano Physical Review B, Vol. 90, Issue 24 https://doi.org/10.1103/physrevb.90.245145	journal	December 2014
Electron–Phonon Couplings Inherent in Polarons Drive Exciton Dynamics in Two-Dimensional Metal-Halide Perovskites Thouin, Félix; Srimath Kandada, Ajay Ram; Valverde-Chávez, David A. Chemistry of Materials, Vol. 31, Issue 17 https://doi.org/10.1021/acs.chemmater.9b02267	journal	August 2019
Biexciton recombination rates in self-assembled quantum dots Wimmer, Michael; Nair, S. V.; Shumway, J. Physical Review B, Vol. 73, Issue 16 https://doi.org/10.1103/physrevb.73.165305	journal	April 2006
A simple model for the ionization potential, electron affinity, and aqueous redox potentials of small semiconductor crystallites Brus, L. E. The Journal of Chemical Physics, Vol. 79, Issue 11 https://doi.org/10.1063/1.445676	journal	December 1983
Polarons from First Principles, without Supercells Sio, Weng Hong; Verdi, Carla; Poncé, Samuel Physical Review Letters, Vol. 122, Issue 24 https://doi.org/10.1103/physrevlett.122.246403	journal	June 2019
Iodine chemistry determines the defect tolerance of lead-halide perovskites Meggiolaro, Daniele; Motti, Silvia G.; Mosconi, Edoardo Energy & Environmental Science, Vol. 11, Issue 3 https://doi.org/10.1039/c8ee00124c	journal	January 2018
Zur Quantentheorie des Mehrelektronensystems im schwingenden Gitter. I Haken, Hermann Zeitschrift f�r Physik, Vol. 146, Issue 5 https://doi.org/10.1007/bf01333179	journal	October 1956
Exciton-polaron Rydberg states in monolayer MoSe2 and WSe2 Liu, Erfu; van Baren, Jeremiah; Lu, Zhengguang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-26304-w	journal	October 2021
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
Excitons in Solids from Periodic Equation-of-Motion Coupled-Cluster Theory Wang, Xiao; Berkelbach, Timothy C. Journal of Chemical Theory and Computation, Vol. 16, Issue 5 https://doi.org/10.1021/acs.jctc.0c00101	journal	March 2020
Photoinduced phase separation in the lead halides is a polaronic effect Limmer, David T.; Ginsberg, Naomi S. The Journal of Chemical Physics, Vol. 152, Issue 23 https://doi.org/10.1063/1.5144291	journal	June 2020
Dynamic polaronic screening for anomalous exciton spin relaxation in two-dimensional lead halide perovskites Tao, Weijian; Zhou, Qiaohui; Zhu, Haiming Science Advances, Vol. 6, Issue 47 https://doi.org/10.1126/sciadv.abb7132	journal	November 2020
Continuous-Time Quantum Monte Carlo Algorithm for the Lattice Polaron Kornilovitch, P. E. Physical Review Letters, Vol. 81, Issue 24 https://doi.org/10.1103/physrevlett.81.5382	journal	December 1998
Spatially Resolved Photogenerated Exciton and Charge Transport in Emerging Semiconductors Ginsberg, Naomi S.; Tisdale, William A. Annual Review of Physical Chemistry, Vol. 71, Issue 1 https://doi.org/10.1146/annurev-physchem-052516-050703	journal	April 2020
Path integrals in the theory of condensed helium Ceperley, D. M. Reviews of Modern Physics, Vol. 67, Issue 2 https://doi.org/10.1103/revmodphys.67.279	journal	April 1995
Optical Properties of Layered Hybrid Organic–Inorganic Halide Perovskites: A Tight-Binding GW-BSE Study Cho, Yeongsu; Berkelbach, Timothy C. The Journal of Physical Chemistry Letters, Vol. 10, Issue 20 https://doi.org/10.1021/acs.jpclett.9b02491	journal	September 2019
Large polarons in lead halide perovskites Miyata, Kiyoshi; Meggiolaro, Daniele; Trinh, M. Tuan Science Advances, Vol. 3, Issue 8 https://doi.org/10.1126/sciadv.1701217	journal	August 2017
Polarons in materials Franchini, Cesare; Reticcioli, Michele; Setvin, Martin Nature Reviews Materials, Vol. 6, Issue 7 https://doi.org/10.1038/s41578-021-00289-w	journal	March 2021
Luminescence Fine Structures in Single Lead Halide Perovskite Nanocrystals: Size Dependence of the Exciton–Phonon Coupling Cho, Kenichi; Yamada, Takumi; Tahara, Hirokazu Nano Letters, Vol. 21, Issue 17 https://doi.org/10.1021/acs.nanolett.1c02122	journal	August 2021
Effective Hamiltonians and bindings energies of Wannier excitons in polar semiconductors Pollmann, J.; Büttner, H. Physical Review B, Vol. 16, Issue 10 https://doi.org/10.1103/physrevb.16.4480	journal	November 1977
Mobility of Slow Electrons in a Polar Crystal Feynman, R. P.; Hellwarth, R. W.; Iddings, C. K. Physical Review, Vol. 127, Issue 4 https://doi.org/10.1103/physrev.127.1004	journal	August 1962
THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method Kumar, Shankar; Rosenberg, John M.; Bouzida, Djamal Journal of Computational Chemistry, Vol. 13, Issue 8 https://doi.org/10.1002/jcc.540130812	journal	October 1992
Infrared Dielectric Screening Determines the Low Exciton Binding Energy of Metal-Halide Perovskites Umari, Paolo; Mosconi, Edoardo; De Angelis, Filippo The Journal of Physical Chemistry Letters, Vol. 9, Issue 3 https://doi.org/10.1021/acs.jpclett.7b03286	journal	January 2018
Nonlocal Screening Dictates the Radiative Lifetimes of Excitations in Lead Halide Perovskites Park, Yoonjae; Obliger, Amael; Limmer, David T. Nano Letters, Vol. 22, Issue 6 https://doi.org/10.1021/acs.nanolett.2c00077	journal	March 2022
Feynman Path-Integral Calculation of the Polaron Effective Mass Marshall, John T.; Chawla, M. S. Physical Review B, Vol. 2, Issue 10 https://doi.org/10.1103/physrevb.2.4283	journal	November 1970
On path integral Monte Carlo simulations Herman, M. F.; Bruskin, E. J.; Berne, B. J. The Journal of Chemical Physics, Vol. 76, Issue 10 https://doi.org/10.1063/1.442815	journal	May 1982
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
Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber Stranks, S. D.; Eperon, G. E.; Grancini, G. Science, Vol. 342, Issue 6156, p. 341-344 https://doi.org/10.1126/science.1243982	journal	October 2013
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
Extending Carrier Lifetimes in Lead Halide Perovskites with Alkali Metals by Passivating and Eliminating Halide Interstitial Defects Qiao, Lu; Fang, Wei‐Hai; Long, Run Angewandte Chemie, Vol. 132, Issue 12 https://doi.org/10.1002/ange.201911615	journal	February 2020
Excitons in Metal‐Halide Perovskites Baranowski, Michal; Plochocka, Paulina Advanced Energy Materials, Vol. 10, Issue 26 https://doi.org/10.1002/aenm.201903659	journal	February 2020
The Motion of Slow Electrons in a Polar Crystal Lee, T. D.; Low, F. E.; Pines, D. Physical Review, Vol. 90, Issue 2 https://doi.org/10.1103/physrev.90.297	journal	April 1953
Electron–Hole Correlations Govern Auger Recombination in Nanostructures Philbin, John P.; Rabani, Eran Nano Letters, Vol. 18, Issue 12 https://doi.org/10.1021/acs.nanolett.8b03715	journal	November 2018
Statistically optimal analysis of samples from multiple equilibrium states Shirts, Michael R.; Chodera, John D. The Journal of Chemical Physics, Vol. 129, Issue 12 https://doi.org/10.1063/1.2978177	journal	September 2008
Tunable Polaron Distortions Control the Extent of Halide Demixing in Lead Halide Perovskites Bischak, Connor G.; Wong, Andrew B.; Lin, Elbert The Journal of Physical Chemistry Letters, Vol. 9, Issue 14 https://doi.org/10.1021/acs.jpclett.8b01512	journal	June 2018
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
Structural and optical modifications of CdS properties in CdS-Au thin films prepared by CBD Contreras-Rascón, J. I.; Díaz-Reyes, J.; Flores-Pacheco, A. Results in Physics, Vol. 22 https://doi.org/10.1016/j.rinp.2021.103914	journal	March 2021
Quasiparticle semiconductor band structures including spin–orbit interactions Malone, Brad D.; Cohen, Marvin L. Journal of Physics: Condensed Matter, Vol. 25, Issue 10 https://doi.org/10.1088/0953-8984/25/10/105503	journal	February 2013
Phonon Screening of Excitons in Semiconductors: Halide Perovskites and Beyond Filip, Marina R.; Haber, Jonah B.; Neaton, Jeffrey B. Physical Review Letters, Vol. 127, Issue 6 https://doi.org/10.1103/PhysRevLett.127.067401	journal	August 2021
Origin of surface trap states in CdS quantum dots: relationship between size dependent photoluminescence and sulfur vacancy trap states Veamatahau, Aisea; Jiang, Bo; Seifert, Tom Physical Chemistry Chemical Physics, Vol. 17, Issue 4 https://doi.org/10.1039/c4cp04761c	journal	January 2015
High Charge Carrier Mobilities and Lifetimes in Organolead Trihalide Perovskites Wehrenfennig, Christian; Eperon, Giles E.; Johnston, Michael B. Advanced Materials, Vol. 26, Issue 10 https://doi.org/10.1002/adma.201305172	journal	December 2013
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/physrev.139.a796	journal	August 1965
The Significance of Polarons and Dynamic Disorder in Halide Perovskites Schilcher, Maximilian J.; Robinson, Paul J.; Abramovitch, David J. ACS Energy Letters, Vol. 6, Issue 6 https://doi.org/10.1021/acsenergylett.1c00506	journal	May 2021
Excitonic Effects in the Optical Properties Albrecht, S.; Reining, L.; Del Sole, R. physica status solidi (a), Vol. 170, Issue 2 https://doi.org/10.1002/(sici)1521-396x(199812)170:2<189::aid-pssa189>3.0.co;2-3	journal	December 1998

Similar Records

Excitons in two-dimensional metal-halide perovskites

Other · Thu Jul 02 00:00:00 EDT 2020 · OSTI ID:1969052

Silva, Carlos

Unified Approach to Polarons and Phonon-Induced Band Structure Renormalization

Journal Article · Tue Aug 09 00:00:00 EDT 2022 · Physical Review Letters · OSTI ID:1969052

Lafuente-Bartolome, Jon; Lian, Chao; Sio, Weng Hong; +3 more

Exciton dissociation in the presence of phonons: A reduced hierarchy equations of motion approach

Journal Article · Fri Mar 14 00:00:00 EDT 2014 · Journal of Chemical Physics · OSTI ID:1969052

Yao, Yao; Yang, Wenchao; Zhao, Yang

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Renormalization of excitonic properties by polar phonons

Citation Formats

References (61)

Similar Records

Related Subjects