Theoretical prediction of sandwiched two-dimensional phosphide binary compounds sheets with tunable bandgaps and anisotropic physical properties

Abstract: New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP monolayers possess unique high buckled orthorhombic lattices symmetry with their cohesive energies of ~0.14 and ~0.17 eV/pair lower than those of 2D low buckled honeycomb GaP and InP binary compounds, demonstrating that these newly predicted 2D GaP and InP binary compounds are energetically preferential. More interesting, their energy band gaps are even ~ 0.52 eV (for GaP) and ~1.49 eV (for InP) wider than their bulk counterparts. Such band gaps are also tunable under the strain along armchair/zigzag direction, and the direct/indirect band gap transitions occur under certain strain, providing their promising applications in band gap engineering for nanoscale electronic and optoelectronic devices. A feasible way to synthesize these novel 2D phosphide compounds is also provided in this study.