Combining the screening by first-principles calculations and Born-Oppenheimer molecular dynamics simulations, we fully reconsider phosphorene oxidation and the formation of low-dimensional phosphorus oxides (PO). It is found that the previously reported 2-dimensional PO (2d-PO) structures cannot provide a full understanding of 2d-PO properties. We show that the P-O interaction can result in highly stable 0d-PO and 2d-PO structures with close energetics, but a noticeable difference in band-gap energies. Here, the possibility of the formation of amorphous 2d-PO structures and their unique electronic properties are also studied in detail.
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| http://dx.doi.org/10.1039/c6nr08810d | DOI Listing |
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