Theoretical studies on the transport property of oligosilane with p-n junction

The electron transport properties of a novel p‐n junction nanowire caused by boron‐doping and phosphorus‐doping are investigated using density functional theory combined with the nonequilibrium Green's functions formalism. A satisfying rectification is observed. This is a reasonable result after the analysis of the molecular‐projected self‐consistent Hamitonian (MPSH) states, transmission spectra, the frontier orbitals, and the dipole moments. In contrast, the undoped chain has no rectification character. In addition, a negative differential resistance behavior is also observed at V = 1.8 ∼ 2.2 V in the doped nanowire and it could be illustrated from the MPSH states and the transmission spectra. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011