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Title: Structural Polymorphism in “Kesterite” Cu2ZnSnS4 : Raman Spectroscopy and First-Principles Calculations Analysis

Abstract

This work presents detailed structural and vibrational characterization of different Cu2ZnSnS4 (CZTS) polymorphs (space groups: I$$\bar{4}$$, P$$\bar{4}$$2c, and P$$\bar{4}$$2m), using Raman spectroscopy and first-principles calculations. Multiwavelength Raman measurements on bulk crystalline CZTS samples permitted determination of the vibrational modes of each polymorph structure, with frequencies matching well with the results obtained from simulations. Lastly, the results present Raman spectra fingerprints as well as experimental references for the different polymorph modifications.

Authors:
ORCiD logo [1];  [2];  [3];  [2];  [2];  [4];  [5]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States); National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). Center for Neutron Research; Catalonia Inst. for Energy Research (IREC), Jardins de les Dones de Negre (Barcelona)
  2. Univ. of Genoa (Italy). Dept. of Chemistry and Industrial Chemistry
  3. Univ. of Houston, TX (United States). Texas Center for Superconductivity and Dept. of Physics
  4. Catalonia Inst. for Energy Research (IREC), Jardins de les Dones de Negre (Barcelona); Univ. of Barcelona (Spain). Inst. of Nanoscience and Nanotechnology (IN2UB)
  5. Catalonia Inst. for Energy Research (IREC), Jardins de les Dones de Negre (Barcelona)
Publication Date:
Research Org.:
National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Hydrogen Fuel Cell Technologies Office
OSTI Identifier:
1348152
Report Number(s):
NREL/JA-5900-68155
Journal ID: ISSN 0020-1669
Grant/Contract Number:  
AC36-08GO28308
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 56; Journal Issue: 6; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; kesterite; polymorphs; structural properties; vibrational properties

Citation Formats

Dimitrievska, Mirjana, Boero, Federica, Litvinchuk, Alexander P., Delsante, Simona, Borzone, Gabriella, Perez-Rodriguez, Alejandro, and Izquierdo-Roca, Victor. Structural Polymorphism in “Kesterite” Cu2ZnSnS4 : Raman Spectroscopy and First-Principles Calculations Analysis. United States: N. p., 2017. Web. doi:10.1021/acs.inorgchem.6b03008.
Dimitrievska, Mirjana, Boero, Federica, Litvinchuk, Alexander P., Delsante, Simona, Borzone, Gabriella, Perez-Rodriguez, Alejandro, & Izquierdo-Roca, Victor. Structural Polymorphism in “Kesterite” Cu2ZnSnS4 : Raman Spectroscopy and First-Principles Calculations Analysis. United States. https://doi.org/10.1021/acs.inorgchem.6b03008
Dimitrievska, Mirjana, Boero, Federica, Litvinchuk, Alexander P., Delsante, Simona, Borzone, Gabriella, Perez-Rodriguez, Alejandro, and Izquierdo-Roca, Victor. 2017. "Structural Polymorphism in “Kesterite” Cu2ZnSnS4 : Raman Spectroscopy and First-Principles Calculations Analysis". United States. https://doi.org/10.1021/acs.inorgchem.6b03008. https://www.osti.gov/servlets/purl/1348152.
@article{osti_1348152,
title = {Structural Polymorphism in “Kesterite” Cu2ZnSnS4 : Raman Spectroscopy and First-Principles Calculations Analysis},
author = {Dimitrievska, Mirjana and Boero, Federica and Litvinchuk, Alexander P. and Delsante, Simona and Borzone, Gabriella and Perez-Rodriguez, Alejandro and Izquierdo-Roca, Victor},
abstractNote = {This work presents detailed structural and vibrational characterization of different Cu2ZnSnS4 (CZTS) polymorphs (space groups: I$\bar{4}$, P$\bar{4}$2c, and P$\bar{4}$2m), using Raman spectroscopy and first-principles calculations. Multiwavelength Raman measurements on bulk crystalline CZTS samples permitted determination of the vibrational modes of each polymorph structure, with frequencies matching well with the results obtained from simulations. Lastly, the results present Raman spectra fingerprints as well as experimental references for the different polymorph modifications.},
doi = {10.1021/acs.inorgchem.6b03008},
url = {https://www.osti.gov/biblio/1348152}, journal = {Inorganic Chemistry},
issn = {0020-1669},
number = 6,
volume = 56,
place = {United States},
year = {Mon Mar 06 00:00:00 EST 2017},
month = {Mon Mar 06 00:00:00 EST 2017}
}

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Works referencing / citing this record:

Green and scalable synthesis of nanocrystalline kuramite
journal, January 2019


Point defects, compositional fluctuations, and secondary phases in non-stoichiometric kesterites
journal, December 2019


Formation of a phase pure kesterite CZTSe thin films using multisource hybrid physical vapour deposition
journal, January 2020


The effect of stoichiometry on Cu-Zn ordering kinetics in Cu 2 ZnSnS 4 thin films
journal, April 2018


Raman characterization of Cu 2 ZnSnS 4 nanocrystals: phonon confinement effect and formation of Cu x S phases
journal, January 2018


Raman study of flash-lamp annealed aqueous Cu 2 ZnSnS 4 nanocrystals
journal, January 2019


Point defects, compositional fluctuations, and secondary phases in non-stoichiometric kesterites
text, January 2020


Green and scalable synthesis of nanocrystalline kuramite
journal, January 2019