Structural Polymorphism in “Kesterite” Cu2ZnSnS4 : Raman Spectroscopy and First-Principles Calculations Analysis
Journal Article
·
· Inorganic Chemistry
- 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)
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.
- Research Organization:
- National Renewable Energy Laboratory (NREL), Golden, CO (United States)
- Sponsoring Organization:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Hydrogen Fuel Cell Technologies Office
- Grant/Contract Number:
- AC36-08GO28308
- OSTI ID:
- 1348152
- Report Number(s):
- NREL/JA-5900-68155
- Journal Information:
- Inorganic Chemistry, Vol. 56, Issue 6; ISSN 0020-1669
- Publisher:
- American Chemical Society (ACS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 72 works
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