Temperature-dependent mechanical properties of monolayer black phosphorus by molecular dynamics simulations

The temperature-dependent stress-strain relations of monolayer black phosphorus (BP) under biaxial and uniaxial tension as well as shear deformation are investigated using molecular dynamics (MD) simulations. The predicted strength and moduli are in good agreement with the available results from the first-principle method. In particular, the amplitude to wavelength ratio of wrinkles under shear deformation using MD simulations also agrees well with that from the existing theory. This study provides physical insights into the origins of the temperature-dependent mechanical properties of the monolayer BP.