Unravelling the Effects of Grain Boundary and Chemical Doping on Electron–Hole Recombination in CH 3 NH 3 PbI 3 Perovskite by Time-Domain Atomistic Simulation

Long, Run; Liu, Jin; Prezhdo, Oleg V.

doi:10.1021/jacs.6b00645

Title: Unravelling the Effects of Grain Boundary and Chemical Doping on Electron–Hole Recombination in CH ₃ NH ₃ PbI ₃ Perovskite by Time-Domain Atomistic Simulation

Journal Article · Thu Mar 10 00:00:00 EST 2016 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.6b00645· OSTI ID:1241916

Long, Run ^[1]; Liu, Jin ^[2]; Prezhdo, Oleg V. ^[3]

College of Chemistry, Key Laboratory of Theoretical & Computational Photochemistry of Ministry of Education, Beijing Normal University, Beijing 100875, P. R. China, School of Physics, Complex & Adaptive Systems Lab, University College Dublin, Dublin 4, Ireland
Department of Chemical Engineering, University of Rochester, Rochester, New York 14627, United States
Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States

Advancing organohalide perovskite solar cells requires understanding of carrier dynamics. Electron–hole recombination is a particularly important process because it constitutes a major pathway of energy and current losses. Grain boundaries (GBs) are common in methylammonium lead iodine CH₃NH₃PbI₃ (MAPbI₃) perovskite polycrystalline films. First-principles calculations have suggested that GBs have little effect on the recombination; however, experiments defy this prediction. Using nonadiabatic (NA) molecular dynamics combined with time-domain density functional theory, we show that GBs notably accelerate the electron–hole recombination in MAPbI3. First, GBs enhance the electron–phonon NA coupling by localizing and contributing to the electron and hole wave functions and by creating additional phonon modes that couple to the electronic degrees of freedom. Second, GBs decrease the MAPbI3 bandgap, reducing the number of vibrational quanta needed to accommodate the electronic energy loss. Third, the phonon-induced loss of electronic coherence remains largely unchanged and not accelerated, as one may expect from increased electron–phonon coupling. Further, replacing iodines by chlorines at GBs reduces the electron–hole recombination. By pushing the highest occupied molecular orbital (HOMO) density away from the boundary, chlorines restore the NA coupling close to the value observed in pristine MAPbI₃. By introducing higher-frequency phonons and increasing fluctuation of the electronic gap, chlorines shorten electronic coherence. Both factors compete successfully with the reduced bandgap relative to pristine MAPbI₃ and favor long excited-state lifetimes. The simulations show excellent agreement with experiment and characterize how GBs and chlorine dopants affect electron–hole recombination in perovskite solar cells. In conclusion, the simulations suggest a route to increased photon-to-electron conversion efficiencies through rational GB passivation.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation of China; Science Foundation Ireland

Grant/Contract Number:: SC0014429; 21573022; 1/SIRG/E2172

OSTI ID:: 1241916

Alternate ID(s):: OSTI ID: 1437012

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Vol. 138 Journal Issue: 11; ISSN 0002-7863

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Unravelling the Effects of Grain Boundary and Chemical Doping on Electron–Hole Recombination in CH ₃ NH ₃ PbI ₃ Perovskite by Time-Domain Atomistic Simulation