The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells

Aurelien M. A. Leguy; Jarvist Moore Frost; Andrew P. Mcmahon; Victoria Garcia Sakai; W. Kochelmann; Chunhung Law; Xiaoe Li; Fabrizia Foglia; Aron Walsh; Brian C. O’regan; Jenny Nelson; João T. Cabral; Piers R. F. Barnes

doi:10.1038/ncomms8124

The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells

Aurelien M. A. Leguy, Jarvist Moore Frost, Andrew P. Mcmahon, Victoria Garcia Sakai, W. Kochelmann, Chunhung Law, Xiaoe Li, Fabrizia Foglia, Aron Walsh, Brian C. O’regan, Jenny Nelson, João T. Cabral, Piers R. F. Barnes

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Abstract

Methylammonium lead iodide perovskite can make high-efficiency solar cells, which also show an unexplained photocurrent hysteresis dependent on the device-poling history. Here we report quasielastic neutron scattering measurements showing that dipolar CH3NH3+ ions reorientate between the faces, corners or edges of the pseudo-cubic lattice cages in CH3NH3PbI3 crystals with a room temperature residence time of ∼14 ps. Free rotation, π-flips and ionic diffusion are ruled out within a 1–200-ps time window. Monte Carlo simulations of interacting CH3NH3+ dipoles realigning within a 3D lattice suggest that the scattering measurements may be explained by the stabilization of CH3NH3+ in either antiferroelectric or ferroelectric domains. Collective realignment of CH3NH3+ to screen a device’s built-in potential could reduce photovoltaic performance. However, we estimate the timescale for a domain wall to traverse a typical device to be ∼0.1–1 ms, faster than most observed hysteresis.

Original language	English
Article number	7124
Pages (from-to)	1-10
Number of pages	10
Journal	Nature Communications
Volume	6
DOIs	https://doi.org/10.1038/ncomms8124
Publication status	Published - 29 May 2015

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@article{a242c5df1c734b068bc090698b9ee383,

title = "The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells",

abstract = "Methylammonium lead iodide perovskite can make high-efficiency solar cells, which also show an unexplained photocurrent hysteresis dependent on the device-poling history. Here we report quasielastic neutron scattering measurements showing that dipolar CH3NH3+ ions reorientate between the faces, corners or edges of the pseudo-cubic lattice cages in CH3NH3PbI3 crystals with a room temperature residence time of ∼14 ps. Free rotation, π-flips and ionic diffusion are ruled out within a 1–200-ps time window. Monte Carlo simulations of interacting CH3NH3+ dipoles realigning within a 3D lattice suggest that the scattering measurements may be explained by the stabilization of CH3NH3+ in either antiferroelectric or ferroelectric domains. Collective realignment of CH3NH3+ to screen a device{\textquoteright}s built-in potential could reduce photovoltaic performance. However, we estimate the timescale for a domain wall to traverse a typical device to be ∼0.1–1 ms, faster than most observed hysteresis.",

author = "Leguy, {Aurelien M. A.} and Frost, {Jarvist Moore} and Mcmahon, {Andrew P.} and Sakai, {Victoria Garcia} and W. Kochelmann and Chunhung Law and Xiaoe Li and Fabrizia Foglia and Aron Walsh and O{\textquoteright}regan, {Brian C.} and Jenny Nelson and Cabral, {Jo{\~a}o T.} and Barnes, {Piers R. F.}",

year = "2015",

month = may,

day = "29",

doi = "10.1038/ncomms8124",

language = "English",

volume = "6",

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journal = "Nature Communications",

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T1 - The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells

AU - Leguy, Aurelien M. A.

AU - Frost, Jarvist Moore

AU - Mcmahon, Andrew P.

AU - Sakai, Victoria Garcia

AU - Kochelmann, W.

AU - Law, Chunhung

AU - Li, Xiaoe

AU - Foglia, Fabrizia

AU - Walsh, Aron

AU - O’regan, Brian C.

AU - Nelson, Jenny

AU - Cabral, João T.

AU - Barnes, Piers R. F.

PY - 2015/5/29

Y1 - 2015/5/29

N2 - Methylammonium lead iodide perovskite can make high-efficiency solar cells, which also show an unexplained photocurrent hysteresis dependent on the device-poling history. Here we report quasielastic neutron scattering measurements showing that dipolar CH3NH3+ ions reorientate between the faces, corners or edges of the pseudo-cubic lattice cages in CH3NH3PbI3 crystals with a room temperature residence time of ∼14 ps. Free rotation, π-flips and ionic diffusion are ruled out within a 1–200-ps time window. Monte Carlo simulations of interacting CH3NH3+ dipoles realigning within a 3D lattice suggest that the scattering measurements may be explained by the stabilization of CH3NH3+ in either antiferroelectric or ferroelectric domains. Collective realignment of CH3NH3+ to screen a device’s built-in potential could reduce photovoltaic performance. However, we estimate the timescale for a domain wall to traverse a typical device to be ∼0.1–1 ms, faster than most observed hysteresis.

AB - Methylammonium lead iodide perovskite can make high-efficiency solar cells, which also show an unexplained photocurrent hysteresis dependent on the device-poling history. Here we report quasielastic neutron scattering measurements showing that dipolar CH3NH3+ ions reorientate between the faces, corners or edges of the pseudo-cubic lattice cages in CH3NH3PbI3 crystals with a room temperature residence time of ∼14 ps. Free rotation, π-flips and ionic diffusion are ruled out within a 1–200-ps time window. Monte Carlo simulations of interacting CH3NH3+ dipoles realigning within a 3D lattice suggest that the scattering measurements may be explained by the stabilization of CH3NH3+ in either antiferroelectric or ferroelectric domains. Collective realignment of CH3NH3+ to screen a device’s built-in potential could reduce photovoltaic performance. However, we estimate the timescale for a domain wall to traverse a typical device to be ∼0.1–1 ms, faster than most observed hysteresis.

U2 - 10.1038/ncomms8124

DO - 10.1038/ncomms8124

M3 - Article

SN - 2041-1723

VL - 6

SP - 1

EP - 10

JO - Nature Communications

JF - Nature Communications

M1 - 7124

ER -

The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells

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