Stability and electronic properties of phosphorene oxides: from 0-dimensional to amorphous 2-dimensional structures.
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-PxOyproperties. We show that the P-O interaction can result in highly stable 0d-PxOyand 2d-PxOystructures with close energetics, but a noticeable difference in band-gap energies. Here, the possibility of the formation of amorphous 2d-PxOystructures and their unique electronic properties are also studied in detail.
School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, 639798 Singapore, Singapore. oleksandrmalyi@gmail.com.
Oleksandr I
http://orcid.org/0000-0002-2366-2838
OI
Malyi
Engineering Product Development, Singapore University of Technology and Design, 8 Somapah Road, 487372 Singapore, Singapore. kostiantyn.sopiha@gmail.com.
Kostiantyn V
KV
Sopiha
Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Groβen Windkanal 6, D-12489 Berlin, Germany.
Claudia
C
Draxl
Department of Physics, University of Oslo, P. O. Box 1048 Blindern, NO-0316 Oslo, Norway.
Clas
C
Persson