Quantum Chemical Insight into the LiF Interlayer Effects in Organic Electronics: Reactions between Al Atom and LiF Clusters.
Quantum Chemical Insight into the LiF Interlayer Effects in Organic Electronics: Reactions between Al Atom and LiF Clusters.
复制标题
量子化学洞察有机电子中 LiF 层间效应：铝原子和 LiF 簇之间的反应。
DOI：
10.1021/acs.jpclett.5b01182
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
Z. Su
中科院分区：
文献类型：
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作者：
Shuixing Wu;Y. Kan;Hai;Liang Zhao;Yong Wu;Z. Su
众所周知，当在有机电子器件中插入薄的氟化锂（LiF）层时，铝阴极的性能显著更好。先前提出的掺杂效应诱导的自由Li原子通过化学反应产生AlF 3作为副产物的可能机制之一。然而，尽管LiF中间层被广泛使用，但其潜在机制的讨论相当复杂，迄今尚未完全理解。在本文中，我们进行理论计算，考虑铝原子和不同的LiF团簇之间的反应。发现了Al-（LiF）n（n = 2，4，16）体系的反应途径，并对其进行了能量学分析。Li原子的释放和AlF 3的生成是通过两种不同的化学反应途径进行的。未解离的Al-（LiF）n体系有机会转变为电子束缚较松的结构。我们对Al-（LiF）n相互作用体系的研究揭示了LiF层间效应在有机电子学应用中的新见解。
It is well known that the aluminum cathode performs dramatically better when a thin lithium fluoride (LiF) layer inserted in organic electronic devices. The doping effect induced by the librated Li atom via the chemical reactions producing AlF3 as byproduct was previously proposed as one of possible mechanisms. However, the underlying mechanism discussion is quite complicated and not fully understood so far, although the LiF interlayer is widely used. In this paper, we perform theoretical calculations to consider the reactions between an aluminum atom and distinct LiF clusters. The reaction pathways of the Al-(LiF)n (n = 2, 4, 16) systems were discovered and the energetics were theoretically evaluated. The release of Li atom and the formation of AlF3 were found in two different chemical reaction routes. The undissociated Al-(LiF)n systems have chances to change to some structures with loosely bound electrons. Our findings about the interacted Al-(LiF)n systems reveal new insights into the LiF interlayer effects in organic electronics applications.