Unexpectedly Strong Auger Recombination in Halide Perovskites

Shen, Jimmy-Xuan; Zhang, Xie; Das, Suvadip; Kioupakis, Emmanouil; Van de Walle, Chris G.

doi:10.1002/aenm.201801027

Title: Unexpectedly Strong Auger Recombination in Halide Perovskites

Journal Article · 18 September 2018 · Advanced Energy Materials

DOI: https://doi.org/10.1002/aenm.201801027 · OSTI ID:1543467

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Univ. of California, Santa Barbara, CA (United States). Dept. of Physics
Univ. of California, Santa Barbara, CA (United States). Materials Dept.
Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Materials Science and Engineering

The emergence of halide perovskites for photovoltaic applications has triggered great interest in these materials for solid-state light emission. Higher order electron–hole recombination processes can critically affect the efficiency of such devices. In the present work, the Auger recombination coefficients are computed in the prototypical halide perovskite, CH₃NH₃PbI₃ (MAPbI₃), using first-principles calculations. It is demonstrated that Auger recombination is responsible for the exceptionally high third-order recombination coefficient observed in experiment. The large Auger coefficient is attributed to a coincidental resonance between the bandgap and interband transitions to a complex of higher-lying conduction bands. It is also found that the distortions of PbI₆ octahedra contribute significantly to the high Auger coefficient, offering potential avenues for materials design.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States); Univ. of California, Santa Barbara, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Scientific User Facilities Division

Grant/Contract Number:: AC02-05CH11231; SC0010689

OSTI ID:: 1543467

Alternate ID(s):: OSTI ID: 1472176

Journal Information:: Advanced Energy Materials, Journal Name: Advanced Energy Materials Journal Issue: 30 Vol. 8; ISSN 1614-6832

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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First‐Principles Simulation of Carrier Recombination Mechanisms in Halide Perovskites Zhang, Xie; Shen, Jimmy‐Xuan; Van de Walle, Chris G. Advanced Energy Materials, Vol. 10, Issue 13 https://doi.org/10.1002/aenm.201902830	journal	April 2020
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36 MATERIALS SCIENCE
chemistry
energy & fuels
materials science
physics
Auger recombination
DFT calculations
halide perovskite
light-emitting diode

Title: Unexpectedly Strong Auger Recombination in Halide Perovskites

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