审稿意见求助

chiweijie

对于一审稿意见模糊，特求助各位。
意见如下In the paper, the author speculated that the hole transport performance is better than the electron transport performance due to the good HOMO delocalization. But in the later, they compared the molecular orbital between Spiro-F2 and F3. They pointed that the hole transport performance of F3, of which HOMO is more localized as shown in the figure, is better than F2 since the interaction of branched chain dominates the hole coupling energy. According to this point, it is suspected that the localization of LUMO in the molecular center region is also helpful to the electron transport performance. Two corollaries are opposite to each other（红色部分是审稿人的话，并非文章内容）.（对于这条意见我没有明白审稿人的意思,我全文都在讨论空穴输运没有涉及到电子输运性质）
In addition, the author should provide more reliable evidence that can prove the relationship between the molecular orbital and the charge transport performance.（对于这条我是否可以说：Good HOMO delocalization is favourable for increasing HOMO-HOMO overlap of adiacent molecules in crystal structure or dimers, thereby strengthen hole transfer integral from site energy correction model）

多谢各位！！！

xyz

意思可能是，你可以文章只讨论Spiro作为空穴导电材料的空穴输运，但作为实际材料电子和空穴同样能导电，所以你不能只讨论完空穴就完事。审稿人套用你的逻辑，将HOMO delocalization易于空穴输运推广到电子，认为LUMO localization利于电子输运（我咋觉得说反了？再怎么样也应该是LUMO delocalization）.没有更多上下文，瞎猜。
其实审稿人的问题本身也有点二，实际器件里Spiro下面一般都有electron blocking layer，到Spiro这基本没电子了，Spiro电子输运再牛也没用。关于molecular orbital能不能简单作为transport性能的表征，我个人觉得联系太浅说服力不够，至少单分子的计算什么都不能说明。transport是和多分子的molecular packing有关的，换句话说和order，disorder有很大关系。如果有序的话，就可以coherent transport, 无序的话就倒霉的diffusion。所谓的transfer integral（以dimer为例）也得是reactant (A-A)到 product (AA-), 简化成dipole-dipole interaction 恐怕至少也得算算两个dipole的相对方向吧（这个取决于最优的基态free energy)， 一个分子的计算除非是intramolecular transfer, 否则说明不了太多问题。

========================
想了一下，前面说的不对。spiro旋涂的时候可能大多是无序的（你要具体查文献，看spiro的mobility具体是多少，如果扩散系数小于0.01cm2/s那就是无序的），那方向因子大概会都被平均掉，那么单分子轨道的delocalization就有决定性了。那就说得过去

chiweijie

xyz 发表于 2016-2-14 23:41
意思可能是，你可以文章只讨论Spiro作为空穴导电材料的空穴输运，但作为实际材料电子和空穴同样能导电，所 ...

多谢您的解答，说的很详细了，我有一些头绪了。