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/content/aip/journal/adva/5/5/10.1063/1.4920936
2015-05-06
2016-12-04

Abstract

The electronic and optical properties of CuZnSiS, CuZnSiSe and CuZnSiTe in kesterite and stannite structures are systematically studied using first-principles calculations. Crystal field splitting, optical transitions, - bonding, and anti-bonding overlapping are analyzed. The physical and chemical trends in these properties are investigated with respect to the crystal structure and anion atomic number. The optical spectra, such as dielectric function, refractive index, reflectivity and absorption coefficient are explored in a broad range of energy. A good agreement between the calculated results and experimental data is obtained.

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