Thermodynamic Phase Diagram, Half-Metallic and Optical Properties of the Zr2TiSi [111] Films Based on DFT

Thermodynamic stability, electronic and optical properties of the Zr 2 TiSi compound in the bulk and its [111] films have been investigated, based on the density functional theory (DFT) framework and generalized gradient approximation (GGA). The Zr 2 TiSi has thermodynamic phase diagram and mechanical stability in the bulk form. Also, the thermodynamic phase diagrams of the [111] films referred to good stability for three ZrSi-, ZrTi and SiZr-terminations. The Zr 2 TiSi has ionic bonds between its atoms with brittleness behaviour. These films have half-metallic behaviour with 4.22μ B , 4.33 μ B and 8.61μ B magnetic moments for the ZrSi, ZrTi- and SiTi-terminations, respectively. Also, the optical property of the films have confirmed its metallic behaviour and its main optical response occurred in the infrared and visible ranges with the redshift than bulk one. The very low Eloss in the infrared (IR), visible and ultraviolet (UV) edge with high absorption in these regions of the [111] terminations, make them as suitable cases for optoelectronic applications.