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Issue 7, 2017
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Stability and electronic properties of phosphorene oxides: from 0-dimensional to amorphous 2-dimensional structures

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Abstract

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 (PxOy). It is found that the previously reported 2-dimensional PxOy (2d-PxOy) structures cannot provide a full understanding of 2d-PxOy properties. We show that the P–O interaction can result in highly stable 0d-PxOy and 2d-PxOy structures with close energetics, but a noticeable difference in band-gap energies. Here, the possibility of the formation of amorphous 2d-PxOy structures and their unique electronic properties are also studied in detail.

Graphical abstract: Stability and electronic properties of phosphorene oxides: from 0-dimensional to amorphous 2-dimensional structures

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Publication details

The article was received on 10 Nov 2016, accepted on 18 Jan 2017 and first published on 19 Jan 2017


Article type: Communication
DOI: 10.1039/C6NR08810D
Citation: Nanoscale, 2017,9, 2428-2435
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    Stability and electronic properties of phosphorene oxides: from 0-dimensional to amorphous 2-dimensional structures

    O. I. Malyi, K. V. Sopiha, C. Draxl and C. Persson, Nanoscale, 2017, 9, 2428
    DOI: 10.1039/C6NR08810D

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