Effects of Electron-Phonon Coupling on Electronic Properties of Methylammonium Lead Iodide Perovskites

Wissam A. Saidi, Ali Kachmar

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Temperature can have a dramatic effect on the solar efficiency of methylammonium lead iodide (CH3NH3PbI3) absorbers due to changes in the electronic structure of the system even within the range of stability of a single phase. Herein, using first-principles density functional theory, we investigate the electron band structure of the tetragonal and orthorhombic phases of CH3NH3PbI3 as a function of temperature. The electron-phonon interactions are computed to all orders using a Monte Carlo approach, which is needed considering that the second-order Allen-Heine-Cardona theory in electron-phonon coupling is not adequate. Our results show that the band gap increases with temperature, in excellent agreement with experimental results. We verified that anharmonic effects are only important near the tetragonal-cubic phase transition temperature. We also found that temperature has a significant effect on the effective masses and Rashba coupling. At room temperature, electron-phonon coupling is found to enhance the band effective mass by a factor of 2 and to diminish the Rashba coupling by the same factor compared to T = 0 K values. Our results underscore the significant impact of electron-phonon coupling on electronic properties of the hybrid perovskites.

Original languageEnglish
Pages (from-to)7090-7097
Number of pages8
JournalJournal of Physical Chemistry Letters
Volume9
Issue number24
DOIs
Publication statusPublished - 20 Dec 2018

Fingerprint

Phonons
Iodides
perovskites
Electronic properties
iodides
Lead
Electrons
Temperature
electronics
electrons
Electron-phonon interactions
Electron temperature
temperature
Band structure
Transition Temperature
Superconducting transition temperature
Electronic structure
Phase Transition
Density functional theory
electron phonon interactions

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this

Effects of Electron-Phonon Coupling on Electronic Properties of Methylammonium Lead Iodide Perovskites. / Saidi, Wissam A.; Kachmar, Ali.

In: Journal of Physical Chemistry Letters, Vol. 9, No. 24, 20.12.2018, p. 7090-7097.

Research output: Contribution to journalArticle

@article{6715a851a5e04f2e94f0028aa316e406,
title = "Effects of Electron-Phonon Coupling on Electronic Properties of Methylammonium Lead Iodide Perovskites",
abstract = "Temperature can have a dramatic effect on the solar efficiency of methylammonium lead iodide (CH3NH3PbI3) absorbers due to changes in the electronic structure of the system even within the range of stability of a single phase. Herein, using first-principles density functional theory, we investigate the electron band structure of the tetragonal and orthorhombic phases of CH3NH3PbI3 as a function of temperature. The electron-phonon interactions are computed to all orders using a Monte Carlo approach, which is needed considering that the second-order Allen-Heine-Cardona theory in electron-phonon coupling is not adequate. Our results show that the band gap increases with temperature, in excellent agreement with experimental results. We verified that anharmonic effects are only important near the tetragonal-cubic phase transition temperature. We also found that temperature has a significant effect on the effective masses and Rashba coupling. At room temperature, electron-phonon coupling is found to enhance the band effective mass by a factor of 2 and to diminish the Rashba coupling by the same factor compared to T = 0 K values. Our results underscore the significant impact of electron-phonon coupling on electronic properties of the hybrid perovskites.",
author = "Saidi, {Wissam A.} and Ali Kachmar",
year = "2018",
month = "12",
day = "20",
doi = "10.1021/acs.jpclett.8b03164",
language = "English",
volume = "9",
pages = "7090--7097",
journal = "Journal of Physical Chemistry Letters",
issn = "1948-7185",
publisher = "American Chemical Society",
number = "24",

}

TY - JOUR

T1 - Effects of Electron-Phonon Coupling on Electronic Properties of Methylammonium Lead Iodide Perovskites

AU - Saidi, Wissam A.

AU - Kachmar, Ali

PY - 2018/12/20

Y1 - 2018/12/20

N2 - Temperature can have a dramatic effect on the solar efficiency of methylammonium lead iodide (CH3NH3PbI3) absorbers due to changes in the electronic structure of the system even within the range of stability of a single phase. Herein, using first-principles density functional theory, we investigate the electron band structure of the tetragonal and orthorhombic phases of CH3NH3PbI3 as a function of temperature. The electron-phonon interactions are computed to all orders using a Monte Carlo approach, which is needed considering that the second-order Allen-Heine-Cardona theory in electron-phonon coupling is not adequate. Our results show that the band gap increases with temperature, in excellent agreement with experimental results. We verified that anharmonic effects are only important near the tetragonal-cubic phase transition temperature. We also found that temperature has a significant effect on the effective masses and Rashba coupling. At room temperature, electron-phonon coupling is found to enhance the band effective mass by a factor of 2 and to diminish the Rashba coupling by the same factor compared to T = 0 K values. Our results underscore the significant impact of electron-phonon coupling on electronic properties of the hybrid perovskites.

AB - Temperature can have a dramatic effect on the solar efficiency of methylammonium lead iodide (CH3NH3PbI3) absorbers due to changes in the electronic structure of the system even within the range of stability of a single phase. Herein, using first-principles density functional theory, we investigate the electron band structure of the tetragonal and orthorhombic phases of CH3NH3PbI3 as a function of temperature. The electron-phonon interactions are computed to all orders using a Monte Carlo approach, which is needed considering that the second-order Allen-Heine-Cardona theory in electron-phonon coupling is not adequate. Our results show that the band gap increases with temperature, in excellent agreement with experimental results. We verified that anharmonic effects are only important near the tetragonal-cubic phase transition temperature. We also found that temperature has a significant effect on the effective masses and Rashba coupling. At room temperature, electron-phonon coupling is found to enhance the band effective mass by a factor of 2 and to diminish the Rashba coupling by the same factor compared to T = 0 K values. Our results underscore the significant impact of electron-phonon coupling on electronic properties of the hybrid perovskites.

UR - http://www.scopus.com/inward/record.url?scp=85058957426&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85058957426&partnerID=8YFLogxK

U2 - 10.1021/acs.jpclett.8b03164

DO - 10.1021/acs.jpclett.8b03164

M3 - Article

VL - 9

SP - 7090

EP - 7097

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

SN - 1948-7185

IS - 24

ER -