聚对苯撑及其烷氧基衍生物的能带研究

Study of the band structure of the poly (para-phenylene)and its alkoxyl derivatives

利用扩展H櫣ckel分子轨道方法,运用BICONCEDiT程序包计算了聚对苯撑及其系列烷氧基取代物的一维能带结构.计算结果表明:聚合物的能带结构在很大程度上受到杂原子、侧链等因素的影响,这与已知的实验结果相符;随着烷氧基侧链中C原子数的改变,聚合物的带隙呈现规律性变化.理论计算得到的带隙值与已有的实验观察值符合得相当好.

In this paper, the one-dimensional band structures of poly （para-phenylene） （PPP） and its alkoxyl derivatives are calculated by an extended Htickel method （BICON-CEDiT code）. The results of the band gaps Es of these materials are in agreement with the available experimental data. In addition, we found the band gaps of PPP＇s alkoxyl derivatives become wider as the carbon atoms increase in alkoxyl side chain. The calculation indicates that the heteruatom and side groups have an obvious effect on the band structure of polymer, which is also consistent with the experimental results. The results are useful for synthesizing PPP with different emitting wavelength.