Electronic Structure-Transport Property Relationship Of Ferrocen-based Polymers

Ferrocene-based polymer as a new class of functional polymer with special electronic, optical and magnetic properties has extensive application prospects and important values in academic research, and has become a fronter subject of material science field. In this project, our aim is to find the properties change rules of such conductivity material, then selecte the high performance materials, and serve the development of science and national economy, which makes a helpful attempt for cross-discipline.In this paper, We studied the electron transport properties of three series organic polymers which contained ferrocene in backbone including polyferrocenylene, polyferrocenylacetylene and polyferrocenylsilane. And by investigating geometrical structure, transmission spectrum, electronic structure and some others, the inner link of the three's transport property was illustrated. The experiments are caculated by VASP and ATK project. It has been observed that the conductivity was in the order of polyferrocenylene > polyferrocenylacetylene > polyferrocenylsilane. We validated it through tansmission spectrum. It is found that their differences in conductivity cannot be completely attributed to their different band gaps. Other factors such as geometrical structure, bandwidth, band gap, effective mass of the carrier and electronic density of state are responsible for the variety of their conductivity. Especially, when brige group was introduced, the transport properties was changed. The Fe–Fe interactions, Fe–cyclopentadienyl interactions, and cyclopentadienyl–bridge group interactions were all influenced. All of these factors lead to the order of conductivity.These results in theoretical aspect are in good agreement with the reported experimental observations.