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Computational prediction of the diversity of monolayer boron phosphide allotropes
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We propose previously unrecognized allotropes of monolayer
boron phosphorus (BP) based on ab initio
density functional calculations. In addition to the hexagonal structure of h-BP, four types of boron phosphide compounds were predicted to be stable as monolayers. They can form sp2 hybridized planar structures composed of 6-membered rings, and buckled geometries including 4–8 or 3–9 membered rings with sp3 like bonding for P atoms. The calculated Bader charges illustrate their ionic characters with the charge transfers from B to P atoms. The competing between the electrostatic energy and the bonding energy of sp2 and sp3 hybridizations reflected in P atoms results in multiple structures of BP. These 2D BP
structures can be semiconducting or metallic depending on their geometric structures. Our findings significantly broaden the diversity of monolayer
BP allotropes and provide valuable guidance to other 2D group-III-V allotropes.
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