Strain engineering of electronic, elastic, and piezoelectric responses in oxygen-decorated phosphorene

Abstract The electronic, elastic, and piezoelectric properties of semi-oxidized phosphorene subjected to uniaxial strains were studied using first-principles calculations based on the density functional theory. Both zigzag and armchair uniaxial loads caused significant changes in partial charges and band gaps as a semiconductor–metal transition occurs outside the metastable regions. The bridge structures exhibited great flexibility along the armchair direction resulting from the high buckling parameter in these structures. The calculations confirmed the linear response of polarization. The in plane and out of plane stress piezoelectric coefficients were comparable to 2D materials. The results demonstrated that both the uniaxial strain and the oxygen atom arrangement can be used to tune the anisotropic properties of phosphorene making the new derivatives ideal for flexible devices and energy conversion applications.