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New allotropes of two-dimensional (2D) GaP and InP binary compounds werepredicted from the structural optimization and dynamical stability analysis inthe framework of the density functional calculations. These stabilized GaP andInP monolayers possess unique high buckled orthorhombic lattices symmetry withtheir cohesive energies of ~0.14 and ~0.17 eV/pair lower than those of 2D lowbuckled honeycomb GaP and InP binary compounds, demonstrating that these newlypredicted 2D GaP and InP binary compounds are energetically preferential. Moreinteresting, 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 tunableunder the strain along armchair/zigzag direction, and the direct/indirect bandgap transitions occur under certain strain, providing their promisingapplications in band gap engineering for nanoscale electronic andoptoelectronic devices. A feasible way to synthesize these novel 2D phosphidecompounds is also provided in this study.

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