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New Boys and Girls in Phosphorene Family from Gene Recombination: Different from Parents, Excellent than Parents

Based on the crystal structures of the previously proposed low energy phosphorene allotropes η-P and θ-P (Nano. Lett. 2015, 15, 3557), we propose five new structural stable phosphorene boys (XX-XY or XY-XY) and girls (XX-XX) through gene (XY from η-P and XX from θ-P) recombination methods. All of these five new phosphorene allotropes are obviously different from their parents, showing very different and fascinating two-dimensional patterns between each other. The dynamical stabilities of these phosphorene allotropes are confirmed positive and some of them are confirmed energetically more favorable than their parents (η-P and θ-P). Especially, the XX-XX type girl G1-P is confirmed energetically more favorable than all the previously proposed phosphorene allotropes, including black phosphorene (α-P, ACS Nano, 2014, 8, 4033) and blue phosphorene (β-P, Phys. Rev. Lett. 2014, 112, 176802), which is expected to be synthesized in future experiment through vapor deposition. Our results show that such a new promising phosphorene allotrope G1-P is an excellent candidate for potential applications in nano-electronics according to its middle band gap about 1.58 eV from DFT-HSE06 calculation.