First-Principles Analysis of Radiative Recombination in Lead-Halide Perovskites

Zhang, Xie; Shen, Jimmy-Xuan; Wang, Wennie; Van de Walle, Chris G.

doi:10.1021/acsenergylett.8b01297

Title: First-Principles Analysis of Radiative Recombination in Lead-Halide Perovskites

Abstract

Slow radiative recombination due to a slightly indirect band gap has been proposed to explain the high efficiency of lead-halide perovskite solar cells. In this work, we calculate the radiative recombination rate from first principles for the prototypical lead-halide perovskite, MAPbI₃ (MA=CH₃NH₃). Since the structure is dynamic, with the MA molecule rotating even at room temperature, we determine the momentum mismatch between the band edges as a function of the orientation of the MA molecule. Our results demonstrate that the indirect nature of the band gap suppresses the radiative recombination rate by less than a factor of two, and that the radiative recombination coefficient is as high as in traditional direct-gap semiconductors. Our study provides a rigorous assessment of the radiative recombination mechanisms and their relation to the high efficiency of lead-halide perovskite solar cells, and will provide a sound basis for accurate modeling.

Authors:

Zhang, Xie ^[1]; Shen, Jimmy-Xuan ^[2]; Wang, Wennie ^[1]; Van de Walle, Chris G. ^[1]

Univ. of California, Santa Barbara, CA (United States). Materials Dept.
Univ. of California, Santa Barbara, CA (United States). Dept. of Physics

Publication Date:: 2018-09-05

Research Org.:: Univ. of California, Santa Barbara, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Contributing Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

OSTI Identifier:: 1468978

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

Resource Type:: Accepted Manuscript

Journal Name:: ACS Energy Letters

Additional Journal Information:: Journal Volume: 3; Journal ID: ISSN 2380-8195

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 14 SOLAR ENERGY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; radiative recombination; hybrid perovskites; solar cells; first-principles calculations

Citation Formats


                    Zhang, Xie, Shen, Jimmy-Xuan, Wang, Wennie, and Van de Walle, Chris G. First-Principles Analysis of Radiative Recombination in Lead-Halide Perovskites.  United States: N. p., 2018. 
Web.  doi:10.1021/acsenergylett.8b01297.

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                    Zhang, Xie, Shen, Jimmy-Xuan, Wang, Wennie, & Van de Walle, Chris G. First-Principles Analysis of Radiative Recombination in Lead-Halide Perovskites.  United States.  https://doi.org/10.1021/acsenergylett.8b01297

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                    Zhang, Xie, Shen, Jimmy-Xuan, Wang, Wennie, and Van de Walle, Chris G. Wed .  
"First-Principles Analysis of Radiative Recombination in Lead-Halide Perovskites".  United States.  https://doi.org/10.1021/acsenergylett.8b01297.  https://www.osti.gov/servlets/purl/1468978.

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@article{osti_1468978,

  title        = {First-Principles Analysis of Radiative Recombination in Lead-Halide Perovskites},

  author       = {Zhang, Xie and Shen, Jimmy-Xuan and Wang, Wennie and Van de Walle, Chris G.},

  abstractNote = {Slow radiative recombination due to a slightly indirect band gap has been proposed to explain the high efficiency of lead-halide perovskite solar cells. In this work, we calculate the radiative recombination rate from first principles for the prototypical lead-halide perovskite, MAPbI3 (MA=CH3NH3). Since the structure is dynamic, with the MA molecule rotating even at room temperature, we determine the momentum mismatch between the band edges as a function of the orientation of the MA molecule. Our results demonstrate that the indirect nature of the band gap suppresses the radiative recombination rate by less than a factor of two, and that the radiative recombination coefficient is as high as in traditional direct-gap semiconductors. Our study provides a rigorous assessment of the radiative recombination mechanisms and their relation to the high efficiency of lead-halide perovskite solar cells, and will provide a sound basis for accurate modeling.},

  doi          = {10.1021/acsenergylett.8b01297},

  journal      = {ACS Energy Letters},

  number       = ,

  volume       = 3,

  place        = {United States},

  year         = {2018},

  month        = {9}

}

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Title: First-Principles Analysis of Radiative Recombination in Lead-Halide Perovskites

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Temperature-Dependent Charge-Carrier Dynamics in CH ₃ NH ₃ PbI ₃ Perovskite Thin Films
journal, September 2015

Photocarrier Recombination Dynamics in Perovskite CH ₃ NH ₃ PbI ₃ for Solar Cell Applications
journal, August 2014

Efficient luminescent solar cells based on tailored mixed-cation perovskites
journal, January 2016

Projector augmented-wave method
journal, December 1994

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Special points for Brillouin-zone integrations
journal, June 1976

Experimental and theoretical optical properties of methylammonium lead halide perovskites
journal, January 2016

Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K
journal, January 2015

Complex Refractive Index Spectra of CH ₃ NH ₃ PbI ₃ Perovskite Thin Films Determined by Spectroscopic Ellipsometry and Spectrophotometry
journal, December 2014

Precise radiative lifetimes in bulk crystals from first principles: the case of wurtzite gallium nitride
journal, November 2019

First‐Principles Simulation of Carrier Recombination Mechanisms in Halide Perovskites
journal, April 2020

Bright magnetic dipole radiation from two-dimensional lead-halide perovskites
journal, February 2020

Unexpectedly Strong Auger Recombination in Halide Perovskites
journal, September 2018

Polarons in Metal Halide Perovskites
journal, April 2020

Recent Advances in Lead Halide Perovskites for Radiation Detectors
journal, August 2019

High open-circuit voltages in lead-halide perovskite solar cells: experiment, theory and open questions
journal, July 2019

Photon recycling in nanopatterned perovskite thin-films for photovoltaic applications
journal, July 2019

Photon recycling in nanopatterned perovskite thin-films for photovoltaic applications
text, January 2019

Bright magnetic dipole radiation from two-dimensional lead-halide perovskites
preprint, January 2019