We explore the oxidation of a single layer of black phosphorus using ab initio density functional theory calculations. We search for the equilibrium structures of phosphorene oxides, POx with various oxygen concentrations x (0 ≤ x ≤ 1). By evaluating the formation energies with diverse configurations and their vibrational properties for each of various x values, we identify a series of stable oxidized structures with x and confirm that the oxidation occurs naturally.
View Article and Find Full Text PDFThe extraordinary properties of graphene have spurred huge interest in the experimental realization of a two-dimensional honeycomb lattice of silicon, namely, silicene. However, its synthesis on supporting substrates remains a challenging issue. Recently, strong doubts against the possibility of synthesizing silicene on metallic substrates have been brought forward because of the non-negligible interaction between silicon and metal atoms.
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