Theoretical studies of the transport property of oligosilane

The transport mechanisms of four σ-conjugated systems were comparatively studied by combining ATK and Gaussian 03 calculations. It was found that the charge-doped oligosilane behaved in a different way from the boron doped and phosphorus doped oligosilanes in terms of the transmission property. The charge-doped oligosilane showed almost no conductivity owing to the damage of the electron transfer path by charge-doping. By contrast, the boron doped and phosphorus doped oligosilanes were demonstrated to be good semiconductors and NDR behavior was observed for them. This is a reasonable result after the analysis of the transmission spectra, MPSH states, energy gap, conjugation effect, and scattering effect.