First-principles investigation of the structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of Cu2ZnSnS4

S. Poyyapakkam Ramkumar, Y. Gillet, A. Miglio, M. J. Van Setten, X. Gonze, G. M. Rignanese

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16 Citations (Scopus)

Abstract

Cu2ZnSnS4 (CZTS) is a promising material as an absorber in photovoltaic applications. The measured efficiency, however, is far from the theoretically predicted value for the known CZTS phases. To improve the understanding of this discrepancy, we investigate the structural, dynamical, and dielectric properties of the three main phases of CZTS (kesterite, stannite, and PMCA) using density functional perturbation theory (DFPT). The effect of the exchange-correlation functional on the computed properties is analyzed. A qualitative agreement of the theoretical Raman spectrum with measurements is observed. However, none of the phases correspond to the experimental spectrum within the error bar that is usually to be expected for DFPT. This corroborates the need to consider cation disorder and other lattice defects extensively in this material.

Original languageEnglish
Article number224302
JournalPhysical Review B
Volume94
Issue number22
DOIs
Publication statusPublished - 8 Dec 2016
Externally publishedYes

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