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Ab initio study of the electronic structures and conduction properties of some novel low band-gap donor-acceptor polymers

机译：从头开始研究某些新型低带隙供体-受体聚合物的电子结构和导电性能

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摘要

The results of the electronic structures and conduction properties of four novel donor-acceptor polymers based on polysilole, obtained on the basis of ab initio Hartree-Fock crystal orbital method using their optimized geometries, are reported. The repeat unit of these polymers consists of bicyclopentadisilole unit bridged by an electron-accepting group Y(Y = >C=CH_2 in PSICH, >C=O in PSICF, >C=CF_2 and >C=C(CN)_2 in PSICN). All the polymers on the basis of their geometries and π-bond order values are found to have benzenoid-type electronic structures. Comparison of the important electronic properties such as ionization potential, electron affinity and band-gap of these polymers indicates PSICN to be the best candidate for intrinsic conductivity and reductive (n-) doping while PSICH is predicted to be the best candidate for oxidative (p-) doping. All these polymers are estimated to have band-gap values ranging between 1 and 2 eV. The low band-gap values of these polymers are rationalised on the basis of the patterns of their frontier orbitals.
机译：报告了四种基于聚硅氧烷的新型供体-受体聚合物的电子结构和导电性能的结果，这些聚合物是基于从头开始的Hartree-Fock晶体轨道方法，采用优化的几何结构而获得的。这些聚合物的重复单元由双环戊二甲硅烷基单元组成，该单元由受电子基团Y（PSICH中的Y => C = CH_2，PSICF中的> C = O，PSICN中的> C = CF_2和> C = C（CN）_2）桥接）。根据它们的几何形状和π键有序值，发现所有聚合物都具有苯甲型电子结构。比较这些聚合物的重要电子性能，例如电离电势，电子亲和力和带隙，表明PSICN是固有电导率和还原性（n-）掺杂的最佳候选者，而PSICH预计是氧化性（p）的最佳候选者。 -）掺杂。估计所有这些聚合物的带隙值在1和2 eV之间。这些聚合物的低带隙值基于其前沿轨道的模式而合理化。

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