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

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 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.

References in corpus (5)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Optimized norm-conserving Vanderbilt pseudopotentials
• Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations
• First-principles study of excitonic effects in Raman intensities

Cited by in corpus (3)

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• Lattice thermal expansion and anisotropic displacements in urea, bromomalonic aldehyde, pentachloropyridine and naphthalene