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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 Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Fuel Cell Technologies Office (EE-3F)
OSTI Identifier:
1348152
Report Number(s):
NREL/JA-5900-68155
Journal ID: ISSN 0020-1669
Grant/Contract Number:  
AC36-08GO28308
Resource Type:
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. doi:10.1021/acs.inorgchem.6b03008.
Dimitrievska, Mirjana, Boero, Federica, Litvinchuk, Alexander P., Delsante, Simona, Borzone, Gabriella, Perez-Rodriguez, Alejandro, and Izquierdo-Roca, Victor. Mon . "Structural Polymorphism in “Kesterite” Cu2ZnSnS4 : Raman Spectroscopy and First-Principles Calculations Analysis". United States. doi: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},
journal = {Inorganic Chemistry},
number = 6,
volume = 56,
place = {United States},
year = {2017},
month = {3}
}

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