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Recently, the two dimensional (2D) materials have become a potentialcandidates for various technological applications in spintronics andoptoelectronics. In the present study, the structural, electronic, and phasestability of 2D layered ZnSb compounds of four different phases viz.wurzite(w), tetragonal (t), hexagonal (h), and orthorhombic (o) have been tunedusing the first principle calculations based on density functional theory(DFT). We invoked the Perdew-Burke-Ernzerhof (PBE) functional and the projectedaugmented wave (PAW) method during all the calculations. Based on our numericalresults, we predicted the novel tetragonal phase as stable phase of ZnSb nextto existing orthorhombic structure. We reported the pressure induced phasetransition between orthorhombic to tetragonal phase at 12.48 GPa/atom. Theprojected density of states indicates the strong p-d hybridization betweenSb-5p and Zn-3d states confirming the nature of strong covalent bonding betweenthem. The electronic band structures suggest that t-ZnSb, w-ZnSb, and h-ZnSbare metallic in nature whereas o-ZnSb is semiconducting with narrow band gap of0.03 eV using PBE. We predicted the possibility of extracting the twodimensional (2D) monolayer sheet in t-ZnSb and o-ZnSb according to theexfoliation energy criterion. In addition, the 2D monolayer (ML) of o-ZnSb hasbeen predicted to be dynamically stable but that of t-ZnSb is not stable asmanifested in phonon dispersion bands. Surprisingly, the semiconducting bandgap nature of o-ZnSb changes from indirect and narrow to direct and sizablewhile going from 3D bulk to 2D ML structure. Further, we estimated the value ofwork functions for the surfaces of t-ZnSb and o-ZnSb as 4.61 eV and 4.04 eVrespectively. Such materials can find the niche applications in next generationelectronic devices utilizing 2D hetero-structures.

First principle investigations of the structural, electronic, and phase stability in 2D layered ZnSb