共轭聚合物PPV及其衍生物的能带研究
Study of the Band Structure of the Conjugated Multiblock Copolymers PPV (poly-phenylene vinylene) and Its Alkoxyl Derivatives
Abstract
【中文摘要】 基于聚合物发光二极管(PLED)器件全色系的构想,对有机高分子共轭聚合物PPV C8H6) n及其一种烷氧基的衍生物 C14H18O2 n用扩展H櫣ckel方法(EHM)进行了能带结构、电子态密度的计算.所得到的带隙与实验观察值符合较好,为研究PPV及其烷氧基衍生物一族的带隙变化规律提供了一些有意义的参考.
【英文摘要】 Since the discovery of poly(p-phenylenevinylene) electroluminescence in 1990,much effort has been devoted to the calculation of its electronic structure in order to give accurate predict of the properties of poly and its derivatives. But we have great trouble in dealing with the poly's big cells. In this article, we try to calculate the electronic structures of PPV C_8H_6_n and one of its alkoxyl derivatives with the molecular formula C_(14)H_(18)O_2_n by the extend Hückel method (EHM).We have got their...