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Interplay between Growth Mechanism, Materials Chemistry, and Band Gap Characteristics in Sputtered Thin Films of Chalcogenide Perovskite BaZrS3

Mukherjee, Soham ; Riva, Stefania ; Comparotto, Corrado ; Johansson, Fredrik O.L. ; Man, Gabriel J. LU ; Phuyal, Dibya ; Simonov, Konstantin A. LU ; Just, Justus LU orcid ; Klementiev, Konstantin LU and Butorin, Sergei M. , et al. (2023) In ACS Applied Energy Materials 6(22). p.11642-11653
Abstract

The prototypical chalcogenide perovskite BaZrS3, characterized by its direct band gap, exceptionally strong light-harvesting ability, and good carrier transport properties, provides fundamental prerequisites for a promising photovoltaic material. This inspired the synthesis of BaZrS3 in the form of thin films, using sputtering and rapid thermal processing, aimed at device fabrication for future optoelectronic applications. Using a combination of short- and long-range structural information from X-ray absorption spectroscopy (XAS) and X-ray diffraction (XRD), we have elucidated how, starting from a random network of Ba, Zr, and S atoms, thermal treatment induces crystallization and growth of BaZrS3 and... (More)

The prototypical chalcogenide perovskite BaZrS3, characterized by its direct band gap, exceptionally strong light-harvesting ability, and good carrier transport properties, provides fundamental prerequisites for a promising photovoltaic material. This inspired the synthesis of BaZrS3 in the form of thin films, using sputtering and rapid thermal processing, aimed at device fabrication for future optoelectronic applications. Using a combination of short- and long-range structural information from X-ray absorption spectroscopy (XAS) and X-ray diffraction (XRD), we have elucidated how, starting from a random network of Ba, Zr, and S atoms, thermal treatment induces crystallization and growth of BaZrS3 and explained its impact on the observed photoluminescence (PL) properties. We also provide a description of the electronic structure and substantiate the surface material chemistry using a combination of depth-dependent photoelectron spectroscopy (PES) using hard X-ray (HAXPES) and traditional Al Kα radiation. From the knowledge of the optical band gap of BaZrS3 thin films, synthesized at an optimal temperature of 900 °C, and our estimation of the valence band edge position with respect to the Fermi level, one may conclude that these semiconductor films are intrinsic in nature with a slight n-type character. A detailed understanding of the growth mechanism and electronic structure of BaZrS3 thin films helps pave the way toward their utilization in photovoltaic applications.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
BaZrS, chalcogenide perovskites, EXAFS, HAXPES, photoelectron spectroscopy, structure−property correlation, XRD
in
ACS Applied Energy Materials
volume
6
issue
22
pages
12 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • scopus:85179173904
ISSN
2574-0962
DOI
10.1021/acsaem.3c02075
language
English
LU publication?
yes
id
428b747c-4b95-480e-87c7-13a60b77ed16
date added to LUP
2024-01-09 11:06:22
date last changed
2024-08-14 17:03:02
@article{428b747c-4b95-480e-87c7-13a60b77ed16,
  abstract     = {{<p>The prototypical chalcogenide perovskite BaZrS<sub>3</sub>, characterized by its direct band gap, exceptionally strong light-harvesting ability, and good carrier transport properties, provides fundamental prerequisites for a promising photovoltaic material. This inspired the synthesis of BaZrS<sub>3</sub> in the form of thin films, using sputtering and rapid thermal processing, aimed at device fabrication for future optoelectronic applications. Using a combination of short- and long-range structural information from X-ray absorption spectroscopy (XAS) and X-ray diffraction (XRD), we have elucidated how, starting from a random network of Ba, Zr, and S atoms, thermal treatment induces crystallization and growth of BaZrS<sub>3</sub> and explained its impact on the observed photoluminescence (PL) properties. We also provide a description of the electronic structure and substantiate the surface material chemistry using a combination of depth-dependent photoelectron spectroscopy (PES) using hard X-ray (HAXPES) and traditional Al K<sub>α</sub> radiation. From the knowledge of the optical band gap of BaZrS<sub>3</sub> thin films, synthesized at an optimal temperature of 900 °C, and our estimation of the valence band edge position with respect to the Fermi level, one may conclude that these semiconductor films are intrinsic in nature with a slight n-type character. A detailed understanding of the growth mechanism and electronic structure of BaZrS<sub>3</sub> thin films helps pave the way toward their utilization in photovoltaic applications.</p>}},
  author       = {{Mukherjee, Soham and Riva, Stefania and Comparotto, Corrado and Johansson, Fredrik O.L. and Man, Gabriel J. and Phuyal, Dibya and Simonov, Konstantin A. and Just, Justus and Klementiev, Konstantin and Butorin, Sergei M. and Scragg, Jonathan J.S. and Rensmo, Håkan}},
  issn         = {{2574-0962}},
  keywords     = {{BaZrS; chalcogenide perovskites; EXAFS; HAXPES; photoelectron spectroscopy; structure−property correlation; XRD}},
  language     = {{eng}},
  number       = {{22}},
  pages        = {{11642--11653}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{ACS Applied Energy Materials}},
  title        = {{Interplay between Growth Mechanism, Materials Chemistry, and Band Gap Characteristics in Sputtered Thin Films of Chalcogenide Perovskite BaZrS<sub>3</sub>}},
  url          = {{http://dx.doi.org/10.1021/acsaem.3c02075}},
  doi          = {{10.1021/acsaem.3c02075}},
  volume       = {{6}},
  year         = {{2023}},
}