Enhanced hydrophilic and conductive properties of blue phosphorene doped with Si atom

In this paper, the electronic, magnetic properties and the effect of Si-doped blue phosphorene on the adsorption of a H2O molecule have been investigated using density functional theory with van der Waals corrections. The results indicate that doping Si into blue phosphorene can facilitate the dissociative adsorption of H2O molecules. The dissociative energy barrier is reduced from 2.45 eV on pristine blue phosphorene to 0.19 eV on Si-doped blue phosphorene, which indicates a smooth dissociative adsorption. In addition, the dissociative adsorption of H2O molecules can convert the Si-doped blue phosphorene from hydrophobic to hydrophilic with a semiconductor-to-metal transition. (C) 2017 Elsevier B.V. All rights reserved.