Theoretical Studies On The Conductive Of Polymeric [（SiH₂）_m-（CH=CH）_n]_k With σ-π Conjugate

Silicion as raw materials of conductive polymers depend on σ electronicconjugate greatly. They all have good stability, and the electrical conductivity is sowide that range from insulators, semiconductor to metal. However, Carbon as rawmaterials of conductive polymers depend on π electronic conjugate, and the stabilityis not so good. But they have excellent electrical conductivity. So, it would make animportant contribution for the developing of new type conductive polymer materialswhich combine all levels of σ-π electronic conjugate with a good purpose. In recentyears, the universal methods of improving the high polymer electric properties are toform σ-π conjugate conductive polymer through introduce some groups in the mainchain of high polymer. Therefore, this paper investigate the change rule ofconductivity of trans-configuration and cis-configuration of polymeric material withσ-π conjugate [（SiH₂）_m–（CH=CH）_n]_ksystems by using computational chemistryrelated software.The transport mechanisms of trans-configuration and cis-configuration ofpolymeric material with σ-π conjugate [（SiH₂）_m–（CH=CH）_n]_k（m=1、2、3、4，n=1、2、3，k=2、3、4） systems are comparatively studied based on the softwareof ATK and Gaussian03. The results show that the conductivity of configuration ofpolymeric material with σ-π conjugate [（SiH₂）_m–（CH=CH）_n]_kare different which aredecided by the values of silicion fragments、carbon-carbon double bond、molecularchain. When m=2,n=2,k is minimum, the conductivity of trans-configuration ofpolymeric material with σ-π conjugate is the best. At the same time, Theconductivity of cis-configuration of polymeric material with σ-π conjugate is the bestwhen m=1,n=1,k is minimum.In addition, through observing the current-voltage characters curve oftrans-configuration of polymeric material with σ-π conjugate [（SiH₂）₂–（CH=CH）₂]₂,a NDR behavior is observed at V=0.6¹.0V. It could be illustrated from thetransmission spectrums.