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:
-
[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)
- Univ. of Genoa (Italy). Dept. of Chemistry and Industrial Chemistry
- Univ. of Houston, TX (United States). Texas Center for Superconductivity and Dept. of Physics
- Catalonia Inst. for Energy Research (IREC), Jardins de les Dones de Negre (Barcelona); Univ. of Barcelona (Spain). Inst. of Nanoscience and Nanotechnology (IN2UB)
- 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), 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:
- 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. Mon .
"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},
journal = {Inorganic Chemistry},
number = 6,
volume = 56,
place = {United States},
year = {2017},
month = {3}
}
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