Polyaniline/TiO2复合材料中位点特异性相互作用的原子水平理解
Atomic level understanding of site-specific interactions in Polyaniline/TiO2 composite
摘要：
自旋极化的密度泛函理论计算结果表明，在聚苯胺和TiO 2纳米粒子组成的复合材料中，可以通过特定的相互作用实现带隙工程.在复合材料基体中的相互作用被认为是介导的Ti原子诱导依赖性的位置上的导带最小值的聚苯胺网站，这是由TiO 2探测。这种依赖性是由于在费米能级附近的价态或导电状态的性质的微妙变化所引入的相互作用矩阵网站。因此，结果表明，在原子水平上优化合成参数可以是一种有效的方法，以提高基于PAni-TiO 2复合材料的光伏器件的性能。
英文摘要：
The results of spin-polarized density functional theory calculations find that band gap engineering can be achieved by site-specific interactions in a composite consisting of polyaniline and TiO2 nanoparticles. Interactions in the composite matrix are found to be mediated by Ti atoms inducing dependency of location of the conduction band minimum on the polyaniline site which is being probed by TiO2. This dependency is due to subtle changes in the nature of valance or conduction states near Fermi level introduced by the interacting matrix sites. The results therefore suggest that optimization of the synthesis parameters at atomic level can be an effective way to improve performance of a photovoltaic device based on PAni- TiO2 composite.
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