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Conjugated polymers: A systematic investigation of their electronic and geometric properties using density functional theory and semi-empirical methods

机译:共轭聚合物:使用密度函数理论和半经验方法进行系统调查它们的电子和几何特性

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摘要

Ten conjugated polymers (polypyrrole, polyfuran, polythiophene, polyborole, polycyclopentadiene, polysilole, polyphosphole, polycyclopentadienethione, polycyclopentadieneone, poly(p-phenylene)) have been investigated using density functional theory (DFT) and semi-empirical method. BP86-30% HF hybrid functional with CEP-31G* basis set combined with the quadratic regression provides bandgaps of polymers that are consistent with their optical experiment bandgaps. The higher contribution of quinoid character in polymer results in lower bandgap, and this observation is supported by shorter carbon carbon bondlength of inter-rings of polymer with prefered quinoid character. The averaged crystal orbital overlap population (COOP) between carbon carbon of inter-rings shows that polymer with higher orbital overlap population leads to lower bandgap. The resonance energies of polymers calculated using natural bond orbital method (NBO) show two opposite observations: very low bandgap polymer (= 0.19 eV) has highest resonance energy; however, with polymer having bandgap larger than 1 eV, higher resonance energy results in higher bandgap. This observation is due to the fact that resonance energy may be associated with electron delocalization over entire polymer backbone or within the rings. Band structures of polymers typically present direct bandgap at gamma point, and lower bandgap polymers do not essentially show higher carrier mobility.
机译:使用密度函数理论(DFT)和半经验法研究了十种缀合聚合物(聚吡咯,聚呋喃,聚噻吩,多晶硅,聚环戊二烯,聚硅酮,多环戊烯酮,聚环戊二烯酮,聚环戊二烯酮,聚环戊二烯酮)。 BP86-30%HF杂交功能与CEP-31G *的基础集合与二次回归相结合,提供了与其光学实验带盖一致的聚合物的带盖。奎因特征在聚合物中的较高贡献导致较低的带隙,并且通过优选的奎单曲品种的聚合物间的碳碳键长度较短的碳碳键合来支持该观察。间环碳碳之间的平均晶体轨道重叠群体(COOP)表明,具有较高轨道重叠群体的聚合物导致较低的带隙。使用天然键轨道法(NBO)计算的聚合物的共振能显示出两个相反的观察结果:非常低的带隙聚合物(& = 0.19eV)具有最高的共振能量;然而,对于具有大于1eV的带隙的聚合物,较高的共振能导致更高的带隙。该观察是由于谐振能量可以与整个聚合物主链或环内的电子临床化相关联。聚合物的带状结构通常在γ点处存在直接带隙,并且较低的带隙聚合物基本上并不基本上显示出更高的载流子迁移率。

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