Giant Stokes Shifts in AgInS<sub>2</sub> Nanocrystals with Trapped Charge Carriers

Author(s)
Anvar S. Baimuratov, Irina Martynenko, Alexander Baranov, Anatoly Fedorov, Ivan D. Rukhlenko, Stanislav Yu Kruchinin
Abstract

Nanocrystals of AgInS2 demonstrate giant Stokes shifts similar to 1 eV, the nature of which is still not clearly understood. We propose a theoretical model of this phenomenon, bringing together several different mechanisms previously considered only separately. We take into account the contribution of the electron-electron interaction with the hybrid density functional theory, as well as the renormalization of the energy spectrum due to the electron-phonon coupling. Furthermore, we consider the presence of at least one point defect responsible for hole trapping and the formation of a localized polaron state. Our numerical simulations show that photoluminescence due to the recombination of a nontrapped electron and a trapped hole results in the giant Stokes shift in AgInS2 nanocrystals, which is in close agreement with the recent experimental results.

Organisation(s)
Computational Materials Physics
External organisation(s)
Ludwig-Maximilians-Universität München, ITMO University, The University of Sydney
Journal
Journal of Physical Chemistry C
Volume
123
Pages
16430-16438
No. of pages
9
ISSN
1932-7447
DOI
https://doi.org/10.1021/acs.jpcc.9b03537
Publication date
07-2019
Peer reviewed
Yes
Austrian Fields of Science 2012
Materials physics, Condensed matter, Nanomaterials
Keywords
Portal url
https://ucris.univie.ac.at/portal/en/publications/giant-stokes-shifts-in-agins2-nanocrystals-with-trapped-charge-carriers(c43bdbfb-2f84-4cbe-9a51-f045175eae50).html