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Title: Exploring Polaronic, Excitonic Structures and Luminescence in Cs 4 PbBr 6 /CsPbBr 3

Abstract

Among the important family of halide perovskites, one particular case of all-inorganic, 0-D Cs4PbBr6 and 3-D CsPbBr3-based nanostructures and thin films is witnessing intense activity due to ultrafast luminescence with high quantum yield. To understand their emissive behavior, we use hybrid density functional calculations to first compare the ground-state electronic structure of the two prospective compounds. The dispersive band edges of CsPbBr3 do not support self-trapped carriers, which agrees with reports of weak exciton binding energy and high photocurrent. The larger gap 0-D material Cs4PbBr6, however, reveals polaronic and excitonic features. We show that those lattice-coupled carriers are likely responsible for observed ultraviolet emission around ~375 nm, reported in bulk Cs4PbBr6 and Cs4PbBr6/CsPbBr3 composites. Ionization potential calculations and estimates of type-I band alignment support the notion of quantum confinement leading to fast, green emission from CsPbBr3 nanostructures embedded in Cs4PbBr6.

Authors:
 [1]; ORCiD logo [1]
  1. Department of Chemistry and Physics, Arkansas State University, State University, Arkansas 72467, United States
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1484253
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 9; Journal Issue: 4; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

Citation Formats

Kang, Byungkyun, and Biswas, Koushik. Exploring Polaronic, Excitonic Structures and Luminescence in Cs 4 PbBr 6 /CsPbBr 3. United States: N. p., 2018. Web. doi:10.1021/acs.jpclett.7b03333.
Kang, Byungkyun, & Biswas, Koushik. Exploring Polaronic, Excitonic Structures and Luminescence in Cs 4 PbBr 6 /CsPbBr 3. United States. doi:10.1021/acs.jpclett.7b03333.
Kang, Byungkyun, and Biswas, Koushik. Mon . "Exploring Polaronic, Excitonic Structures and Luminescence in Cs 4 PbBr 6 /CsPbBr 3". United States. doi:10.1021/acs.jpclett.7b03333. https://www.osti.gov/servlets/purl/1484253.
@article{osti_1484253,
title = {Exploring Polaronic, Excitonic Structures and Luminescence in Cs 4 PbBr 6 /CsPbBr 3},
author = {Kang, Byungkyun and Biswas, Koushik},
abstractNote = {Among the important family of halide perovskites, one particular case of all-inorganic, 0-D Cs4PbBr6 and 3-D CsPbBr3-based nanostructures and thin films is witnessing intense activity due to ultrafast luminescence with high quantum yield. To understand their emissive behavior, we use hybrid density functional calculations to first compare the ground-state electronic structure of the two prospective compounds. The dispersive band edges of CsPbBr3 do not support self-trapped carriers, which agrees with reports of weak exciton binding energy and high photocurrent. The larger gap 0-D material Cs4PbBr6, however, reveals polaronic and excitonic features. We show that those lattice-coupled carriers are likely responsible for observed ultraviolet emission around ~375 nm, reported in bulk Cs4PbBr6 and Cs4PbBr6/CsPbBr3 composites. Ionization potential calculations and estimates of type-I band alignment support the notion of quantum confinement leading to fast, green emission from CsPbBr3 nanostructures embedded in Cs4PbBr6.},
doi = {10.1021/acs.jpclett.7b03333},
journal = {Journal of Physical Chemistry Letters},
number = 4,
volume = 9,
place = {United States},
year = {2018},
month = {2}
}

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