Structural Polymorphism in 'Kesterite' Cu2ZnSnS4: Raman Spectroscopy and First-Principles Calculations Analysis
| Autor: | Alejandro Pérez-Rodríguez, S. Delsante, Federica Boero, Victor Izquierdo-Roca, Alexander P. Litvinchuk, Mirjana Dimitrievska, Gabriella Borzone |
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| Rok vydání: | 2017 |
| Předmět: |
010302 applied physics
Chemistry Analytical chemistry Space group 02 engineering and technology Stannite engineering.material 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Inorganic Chemistry symbols.namesake chemistry.chemical_compound 0103 physical sciences Physical and Theoretical Chemistry symbols engineering Density functional theory CZTS Kesterite Crystallite 0210 nano-technology Raman spectroscopy Raman scattering |
| Zdroj: | Inorganic Chemistry. 56:3467-3474 |
| ISSN: | 1520-510X 0020-1669 |
| DOI: | 10.1021/acs.inorgchem.6b03008 |
| Popis: | This work presents a comprehensive analysis of the structural and vibrational properties of the kesterite Cu2ZnSnS4 (CZTS, I4 space group) as well as its polymorphs with the space groups P42c and P42m, from both experimental and theoretical point of views. Multiwavelength Raman scattering measurements performed on bulk CZTS polycrystalline samples were utilized to experimentally determine properties of the most intense Raman modes expected in these crystalline structures according to group theory analysis. The experimental results compare well with the vibrational frequencies that have been computed by first-principles calculations based on density functional theory. Vibrational patterns of the most intense fully symmetric modes corresponding to the P42c structure were compared with the corresponding modes in the I4 CZTS structure. The results point to the need to look beyond the standard phases (kesterite and stannite) of CZTS while exploring and explaining the electronic and vibrational properties ... |
| Databáze: | OpenAIRE |
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