Electronic Structures of Iodine‐Doped Lithium Phthalocyanine Crystals
Electronic Structures of Iodine‐Doped Lithium Phthalocyanine Crystals
复制标题
碘掺杂锂酞菁晶体的电子结构
DOI：
10.1002/pssb.202200544
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发表时间：
2023
期刊：
影响因子：
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通讯作者：
Koike Noritake
中科院分区：
文献类型：
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作者：
Oda Masato;Koike Noritake
采用基于密度泛函理论的第一性原理计算方法研究了碘掺杂酞菁锂（LiPc）的电子结构和稳定掺杂位置.通过对几种不同掺杂的LiPc的能带结构的比较，揭示了高掺杂LiPc的金属导电性是由于掺杂碘的能带引起的。当掺杂碘原子沿叠层方向排列成沿着线时，能量稳定，从而形成导电通路，这一结果很好地解释了LiPc_x的电导率与掺杂率的奇异关系的实验结果.这些结果表明，掺杂有机材料的电子输运存在一种新的机制，即掺杂剂起主要作用，这与传统上接受的部分氧化理论完全不同。
The electronic structures and stable doping sites of iodine‐doped lithium phthalocyanine (LiPc) are investigated using a first‐principles calculation based on the density functional theory. It is revealed that the metallic conductivity of highly doped LiPcIxis due to the band originating from the doped iodine, comparing the band structures of severalx. It is also revealed that the doped iodines are energetically stable when they are arranged to make a line along the stacking direction that becomes a conducting path. The results well explain the experimental results of the strange dependence of the conductivity of LiPcIxon the doping ratex. These results indicate that there is a new mechanism for the electronic transport of doped organic materials in that the dopant plays the main role, which is completely different from the traditionally accepted partial oxidation theory.