Stability and electronic properties of novel non-planar ZnS nanosheets: First-principles calculations

In the present article, we studied the stability and electronic properties of a new low-energy non-planar structure of ZnS nanosheets for the first time. We confirmed the dynamic and thermodynamic stabilities of the designed ZnS material using the density functional theory and compared our results with the ZnS planar structure. Phonon dispersion curves and molecular dynamics calculations confirmed the stability of the predicted non-planar structure of ZnS. Electronic band structure calculations show the reduction of the band gap concerning the planar ZnS nanolayers due to the structural reconstruction. Our results may have significant technological applications, including sensors, catalysts, and, optoelectronic devices.