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Structural Polymorphism in "Kesterite" Cu2ZnSnS4: Raman Spectroscopy and First-principles Calculations Analysis



Mirjana NMN Dimitrievska, Federica Boero, Alexander P. Litvinchuk, Simona Delsante, Gabriella Borzone, Alejandro Perez-Rodriguez, Victor Izquierdo-Roca


This work presents a comprehensive analysis of the structural and vibrational properties of the kesterite Cu2ZnSnS4 (CZTS, I-4 space group) as well as its polymorphs with the space group P-42c and P-42m, from both experimental and theoretical point of view. Multiwavelength Raman scattering measurements performed on bulk CZTS polycrystalline samples allow to experimentally determine properties of the most intense Raman modes expected in these crystalline structures according to the group theory analysis. The experimental results compare well with the vibrational frequencies which have been computed by first principles calculations based on the density functional theory. Vibrational patterns of the most intense fully symmetric modes corresponding to the P-42c structure were compared with the corresponding modes in the I-4 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 of these materials, as well as the possibility of using Raman spectroscopy as an effective technique for detecting the presence of different crystallographic modifications within the same material.
Inorganic Chemistry


kesterite, Raman spectroscopy, DFT calculations, structure


, M. , Boero, F. , , A. , Delsante, S. , Borzone, G. , Perez-Rodriguez, A. and Izquierdo-Roca, V. (2017), Structural Polymorphism in "Kesterite" Cu<sub>2</sub>ZnSnS<sub>4</sub>: Raman Spectroscopy and First-principles Calculations Analysis, Inorganic Chemistry, [online], (Accessed June 17, 2024)


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Created March 20, 2017, Updated September 11, 2017