Tunable transport and optoelectronic properties of monolayer black phosphorus by grafting PdCl₂ quantum dots.

ABSTRACT: The electronic, transport, and optoelectronic properties of monolayer black phosphorus (MLBP) are much influenced by grafting PdCl₂ groups, demonstrated here by using density functional theory (DFT) and non-equilibrium Green's function (NEGF) as well as the Keldysh Nonequilibrium Green's Functions (KNEGF) methods. We find that the PdCl₂ groups prefer to locate over the furrow site of MLBP and form a planar quadridentate structure of . The PdCl₂ groups serve as quantum dots by introducing discrete flat levels between the MLBP valence band and the Fermi level (E _f). The conductivity is much lowered after attaching PdCl₂ quantum dots, due to the fact that the scattering effect of PdCl₂ plays a major role in the process o

SUBMITTER: Sun C 

PROVIDER: S-EPMC9087322 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature