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  4. Carrier Lifetimes and Recombination Pathways in Metal-Organic Frameworks
 
research article

Carrier Lifetimes and Recombination Pathways in Metal-Organic Frameworks

Syzgantseva, Maria A.
•
Stepanov, Nikolay F.
•
Syzgantseva, Olga A.  
September 5, 2019
The Journal of Physical Chemistry Letters

Understanding the excited-state charge carrier relaxation in metal-organic frameworks (MOFs) and revealing ways to alternate its rate are of primary importance for the development of novel hybrid photoactive materials with sufficiently long carrier lifetimes; in particular, shedding light on the main recombination pathways in this class of compounds is needed. Therefore, in this work the radiative and phonon-assisted nonradiative electron-hole recombination is investigated theoretically for a model MOF system, and the nonradiative pathway is demonstrated to be dominant even for a pristine defect-free material. Theoretically predicted electron-hole lifetimes are in line with the available experimental data, suggesting that the adopted methodology is suitable for prediction of carrier lifetimes and helpful for the interpretation of experimental data. Based on the obtained conclusions, the principles for modification of MOF geometrical and chemical structure, enabling the extension of carrier lifetimes, are formulated.

  • Details
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Type
research article
DOI
10.1021/acs.jpclett.9b02051
Web of Science ID

WOS:000484884300042

Author(s)
Syzgantseva, Maria A.
Stepanov, Nikolay F.
Syzgantseva, Olga A.  
Date Issued

2019-09-05

Publisher

AMER CHEMICAL SOC

Published in
The Journal of Physical Chemistry Letters
Volume

10

Issue

17

Start page

5041

End page

5046

Subjects

Chemistry, Physical

•

Nanoscience & Nanotechnology

•

Materials Science, Multidisciplinary

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Science & Technology - Other Topics

•

Materials Science

•

Physics

•

initio molecular-dynamics

•

total-energy calculations

•

electron-transfer

•

pyxaid program

•

efficiency

•

schemes

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSMO  
Available on Infoscience
September 26, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/161546
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