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Bulk phosphorus oxynitride (PON), isoelectronic with SiO2, is confirmed to have many polymorphs as the latter. However, its 2D counterparts have not been studied. In this work, crystal structure exploration and property study are performed on 2D PON with the help of first‐principle calculation. Three 2D PON sheets are found with thermal, dynamical, and mechanical stability and all of them can be viewed...
BiOX (X = Cl, Br, I) monolayers are photocatalytic materials having many potential applications, but their basic properties are still not systematically studied. Herein, first‐principles calculations are performed to study their electronic, mechanical, and infrared properties. Band structures calculated by the Heyd–Scuseria–Ernzerhof (HSE06) functional with and without spin orbital coupling uncover...