Effect of water on the structural, optical, and hot-carrier cooling properties of the perovskite material masni 3

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Abstract

Understanding the stability, carrier transport, and relaxation of Sn-based hybrid perovskite CH 3 NH 3 SnI 3 is of high interest to develop lead-free perovskite solar cells. In this study, we perform first-principles and nonadiabatic ab initio molecular dynamics simulations to address the electronic and optical properties as well as hot-carrier relaxation dynamics of pristine CH 3 NH 3 SnI 3 and its monohydrated phase CH 3 NH 3 SnI 3 ·H 2 O. Our results show that the water molecules interact strongly with the organic part [CH 3 NH 3 ] + of the material by forming hydrogen bonding. They also interact with the inorganic lattice (mostly with iodide ions). Our study also indicates a profound effect of water molecules on the optical properties of the perovskite materials. For example, the water molecules reduce the absorption of the system mostly in the visible range of the solar spectrum. The presence of water molecules also leads to faster hot-carrier cooling and enhanced polarization of the material.

Original languageEnglish
Pages (from-to)4056-4063
Number of pages8
JournalJournal of Physical Chemistry C
Volume123
Issue number7
DOIs
Publication statusPublished - 21 Feb 2019

Fingerprint

Hot carriers
Perovskite
methylidyne
Cooling
cooling
Molecules
Water
water
molecules
Optical properties
optical properties
solar spectra
Carrier transport
Iodides
Electronic properties
iodides
Molecular dynamics
Hydrogen bonds
Lead
solar cells

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

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title = "Effect of water on the structural, optical, and hot-carrier cooling properties of the perovskite material masni 3",
abstract = "Understanding the stability, carrier transport, and relaxation of Sn-based hybrid perovskite CH 3 NH 3 SnI 3 is of high interest to develop lead-free perovskite solar cells. In this study, we perform first-principles and nonadiabatic ab initio molecular dynamics simulations to address the electronic and optical properties as well as hot-carrier relaxation dynamics of pristine CH 3 NH 3 SnI 3 and its monohydrated phase CH 3 NH 3 SnI 3 ·H 2 O. Our results show that the water molecules interact strongly with the organic part [CH 3 NH 3 ] + of the material by forming hydrogen bonding. They also interact with the inorganic lattice (mostly with iodide ions). Our study also indicates a profound effect of water molecules on the optical properties of the perovskite materials. For example, the water molecules reduce the absorption of the system mostly in the visible range of the solar spectrum. The presence of water molecules also leads to faster hot-carrier cooling and enhanced polarization of the material.",
author = "Ali Kachmar and Golibjon Berdiyorov and Mohamed Madjet",
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TY - JOUR

T1 - Effect of water on the structural, optical, and hot-carrier cooling properties of the perovskite material masni 3

AU - Kachmar, Ali

AU - Berdiyorov, Golibjon

AU - Madjet, Mohamed

PY - 2019/2/21

Y1 - 2019/2/21

N2 - Understanding the stability, carrier transport, and relaxation of Sn-based hybrid perovskite CH 3 NH 3 SnI 3 is of high interest to develop lead-free perovskite solar cells. In this study, we perform first-principles and nonadiabatic ab initio molecular dynamics simulations to address the electronic and optical properties as well as hot-carrier relaxation dynamics of pristine CH 3 NH 3 SnI 3 and its monohydrated phase CH 3 NH 3 SnI 3 ·H 2 O. Our results show that the water molecules interact strongly with the organic part [CH 3 NH 3 ] + of the material by forming hydrogen bonding. They also interact with the inorganic lattice (mostly with iodide ions). Our study also indicates a profound effect of water molecules on the optical properties of the perovskite materials. For example, the water molecules reduce the absorption of the system mostly in the visible range of the solar spectrum. The presence of water molecules also leads to faster hot-carrier cooling and enhanced polarization of the material.

AB - Understanding the stability, carrier transport, and relaxation of Sn-based hybrid perovskite CH 3 NH 3 SnI 3 is of high interest to develop lead-free perovskite solar cells. In this study, we perform first-principles and nonadiabatic ab initio molecular dynamics simulations to address the electronic and optical properties as well as hot-carrier relaxation dynamics of pristine CH 3 NH 3 SnI 3 and its monohydrated phase CH 3 NH 3 SnI 3 ·H 2 O. Our results show that the water molecules interact strongly with the organic part [CH 3 NH 3 ] + of the material by forming hydrogen bonding. They also interact with the inorganic lattice (mostly with iodide ions). Our study also indicates a profound effect of water molecules on the optical properties of the perovskite materials. For example, the water molecules reduce the absorption of the system mostly in the visible range of the solar spectrum. The presence of water molecules also leads to faster hot-carrier cooling and enhanced polarization of the material.

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