Chlorine Doping Reduces Electron–Hole Recombination in Lead Iodide Perovskites: Time-Domain Ab Initio Analysis

Liu, Jin; Prezhdo, Oleg V.

doi:10.1021/acs.jpclett.5b02355

Title: Chlorine Doping Reduces Electron–Hole Recombination in Lead Iodide Perovskites: Time-Domain Ab Initio Analysis

Journal Article · Thu Oct 29 00:00:00 EDT 2015 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.5b02355· OSTI ID:1241925

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

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

Rapid development in lead halide perovskites has led to solution-processable thin film solar cells with power conversion efficiencies close to 20%. Nonradiative electron–hole recombination within perovskites has been identified as the main pathway of energy losses, competing with charge transport and limiting the efficiency. Using nonadiabatic (NA) molecular dynamics, combined with time-domain density functional theory, we show that nonradiative recombination happens faster than radiative recombination and long-range charge transfer to an acceptor material. Doping of lead iodide perovskites with chlorine atoms reduces charge recombination. On the one hand, chlorines decrease the NA coupling because they contribute little to the wave functions of the valence and conduction band edges. On the other hand, chlorines shorten coherence time because they are lighter than iodines and introduce high-frequency modes. Both factors favor longer excited-state lifetimes. The simulation shows good agreement with the available experimental data and contributes to the comprehensive understanding of electronic and vibrational dynamics in perovskites. The generated insights into design of higher-efficiency solar cells range from fundamental scientific principles, such as the role of electron–vibrational coupling and quantum coherence, to practical guidelines, such as specific suggestions for chemical doping.

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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); Russian Science Foundation

Grant/Contract Number:: SC0014429

OSTI ID:: 1241925

Alternate ID(s):: OSTI ID: 1437013

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Vol. 6 Journal Issue: 22; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 94 works

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14 SOLAR ENERGY
36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
decoherence
doping
electron−hole recombination
electron−vibrational coupling
lead halide perovskites
nonadiabatic molecular dynamics
nonradiative relaxation
time-domain density functional theory

Title: Chlorine Doping Reduces Electron–Hole Recombination in Lead Iodide Perovskites: Time-Domain Ab Initio Analysis

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