Abstract
In this study, we report the structural, electronic, optical and thermoelectric properties for three different forms of ZnS : bulk (ZnS-B), stacked bilayer (ZnS-BL) and monolayer (ZnS-ML), using first-principles of full-potential density functional theory calculations and semiclassical Boltzmann transport theory. Our results show that ZnS-BL and ZnS-ML with relatively low formation energies of about 152 meV/atom and 209 meV/atom respectively could be exfoliated from ZnS bulk and stabilized in a structure like that of graphene. The optimized ZnS-ML gives a planar structure whereas AB stacking bilayer gives low buckling effect of about 0.003 Å. The calculated electronic band structures and optical properties using TB-mbj approximation of the above structures reveal that their relatively large and direct electronic band gap (4.31 eV for ZnS-ML and 3,94 for stacked ZnS-BL) and their optical performances like low reflectivity and high transparency in the visible light with a widening of the optical window make them a candidate for future opto-electronic devices. Based on electron transport coefficients, we found a larger power and merit factors values, for ZnS-ML and ZnS-BL than ZnS-B, which imply an inherent advantage in their electrical transport properties and make them a potential two-dimensional material comparable to other known good thermoelectric materials.
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