Computational design of a novel two dimensional InP nanostructure

A novel two dimensional (2D) InP nanostructure was predicted through computational simulation on the base of the density functional theory. A monolayer InP sheet was initially designed by substituting indium atoms in phosphorene alternatively. This monolayer InP sheet was then stabilized from the initial puckered honeycomb lattice to a buckled honeycomb lattice with C$_{\mathrm{1H}}$ symmetry. Its stability has been confirmed by studying its phonon spectrum. Especially, it was found that its total energy is about 0.09 eV/atom lower than the previously predicted buckled honeycomb InP sheet with C$_{\mathrm{3V}}$ symmetry [Phys. Rev. B 80, 155453 (2009)], clearly demonstrating that 2D InP nanostructure will prefer to stay with C$_{\mathrm{1H}}$ symmetry. More interestingly, this newly discovered InP sheet possesses semiconducting nature with a direct bandgap of 1.72 eV.