Semi-oxided phosphorene under uniaxial strain

The phosphorene monolayer is a new material with specific properties to advanced applications. Using first-principles calculations based on density functional theory, we investigate the effect of uniaxial strain along the zigzag and the armchair direction on the structural, electronic, optical, mechanical and piezoelectric properties of the 2D oxided phosphorene. It is shown that, the deformation tunes the buckling parameter which influences mainly all the other features. The critical points are determined. The phosphorene displays two in-plane and out-of-plane piezoelectric coefficients. The uniaxial strain occurred a semiconductor-metal transition of band gaps after the metastable ranges. The absorption spectrum depended on the absorption of phosphorene oxides. The present results suggest the high potential of 2D O-phosphorene in future applications.(c) 2019 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of NANOSMAT Mediterrane.