2023
DOI: 10.1021/acsaelm.3c00280
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Square-Octagon Structure of a BCN Monolayer: Near-Zero Poisson’s Ratio, High Carrier Mobility, and Excellent Photocatalytic Activity for Overall Water Splitting

Abstract: We predicted a square-octagon structure of a BCN monolayer with fantastic mechanical properties, high carrier mobility, and excellent photocatalytic activity for overall water splitting. The BCN monolayer has unique mechanical properties with a very small negative value of Poisson's ratio of −0.0058 and −0.0045 along the x-and y-direction, respectively, and remarkable flexibility under tensile strain. The electronic structure calculation suggests that the BCN monolayer has a direct bandgap of 2.82 eV and its b… Show more

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