Growth and stability of blue phosphorene on copper substrates: a molecular dynamics study

Recently, rediscovered allotropes of phosphorous have gained considerable research interest due to unique electro-optical properties and great application promises in optical and electronic devices. We have employed molecular dynamics simulations to study the favorable growth conditions for blue and black phosphorene on the metal substrate. The different faces of copper surface, i.e., (111), (100), and (110) have been considered as potential substrates. The binding energy of phosphorous atoms with each substrate surface is negative (energetically favorable) for both blue and black phosphorene. The simulations suggest that the formation of monolayer blue phosphorene proceeds through a combined deposition mechanism on a copper substrate rather than by surface segregation. The copper (111) surface has been found to be the most suitable substrate for the growth of monolayer blue phosphorene. In addition, copper (111) surface exhibits Moiré pattern for blue phosphorene at an orientation angle of 4.5° between phosphorous atoms and the copper atoms. Apart from it, the peeling mechanism of grown blue phosphorene layer from copper (111) surface has also been studied which suggests that the efficient peeling requires a wide peel-off angle with minimal force. The theoretical observations presented here will be beneficial for realization of large-scale defect-free growth of phosphorene.