  Recently, phosphorene electronic and optoelectronic prototype devices have
been fabricated with various metal electrodes. We systematically explore for
the first time the contact properties of monolayer (ML) phosphorene with a
series of commonly used metals (Al, Ag. Cu, Au, Cr, Ni, Ti, and Pd) via both ab
initio electronic structure calculations and more reliable quantum transport
simulations. Strong interactions are found between all the checked metals, with
the energy band structure of ML phosphorene destroyed. In terms of the quantum
transport simulations, ML phosphorene forms a n-type Schottky contact with Au,
Cu, Cr, Al, and Ag electrodes, with electron Schottky barrier heights (SBHs) of
0.30, 0.34, 0.37, 0.51, and 0.52 eV, respectively, and p-type Schottky contact
with Ti, Ni, and Pd electrodes, with hole SBHs of 0.30, 0.26, and 0.16 eV,
respectively. These results are in good agreement with available experimental
data. Our findings not only provide an insight into the ML phosphorene-metal
interfaces but also help in ML phosphorene based device design.
