Hydrogen- and oxygen-related effects in phthalocyanine crystals: formation of carrier traps and a change in the magnetic state

Leonidas Tsetseris

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Hydrogen- and oxygen-related effects in phthalocyanine crystals: formation of carrier traps and a change in the magnetic state

机译：酞菁晶体中与氢和氧有关的效应：载流子陷阱的形成和磁态的变化

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The performance of organic semiconductors as electronic materials is very sensitive to impurity incorporation and reactions. Here we show using first-principles calculations that hydrogen and oxygen impurities introduce distinct changes in the electronic properties of metal phthalocyanines (MPc), a family of organic semiconductors renowned for their light conversion efficiency. Selective adsorption of hydrogen atoms on pyridinic nitrogen atoms of MPc molecules, namely zinc and copper phthalocyanines, modifies the magnetic state of the latter and generates carrier trap states deep in the band gap of MPc crystals. Reactions with O atoms have a lesser effect on MPc electronic properties, while intercalated oxygen molecules give rise to traps below the conduction band minimum. The results identify H and O impurities as important degradation culprits for MPc-based systems, in agreement with pertinent experiments.

机译：有机半导体作为电子材料的性能对杂质掺入和反应非常敏感。在这里，我们使用第一性原理计算表明，氢和氧杂质会导致金属酞菁（MPc）的电子性能发生明显变化，金属酞菁是一类以光转换效率而闻名的有机半导体。氢原子在MPc分子的吡啶氮原子上的选择性吸附，即锌和酞菁铜，会改变后者的磁态并在MPc晶体的带隙中产生深的载流子陷阱态。与O原子的反应对MPc电子性能的影响较小，而插入的氧分子会在低于导带最小值的范围内产生陷阱。结果与相关实验一致，确定了H和O杂质是基于MPc的系统的重要降解元凶。

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《Physical chemistry chemical physics: PCCP》 |2014年第7期|共6页
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Leonidas Tsetseris;
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1. Hydrogen- and oxygen-related effects in phthalocyanine crystals: formation of carrier traps and a change in the magnetic state [J] . Leonidas Tsetseris Physical chemistry chemical physics: PCCP . 2014,第7期

机译：酞菁晶体中与氢和氧有关的效应：载流子陷阱的形成和磁态的变化
2. Effects of Crystallographic and Shape Anisotropics on Dopant-Carrier Exchange Interactions in Magnetic Semiconductor Quantum Dots [J] . Bo Peng, Joseph W. May, Daniel R. Gamelin The journal of physical chemistry, C. Nanomaterials and interfaces . 2014,第14期

机译：晶体学和形状各向异性对磁性半导体量子点中掺杂物-载流子交换相互作用的影响
3. Effects of Magnetic Field on the Phase Change Cells and the Formation of Ice Crystals in Biomaterials: Carrot Case [J] . Bin Liu, Jianfei Song, Zhaodn Yao, Journal of Thermal Science and Engineering Applications: Transactions of the ASME . 2017,第3期

机译：磁场对生物材料相变细胞的影响及生物材料中冰晶的形成：胡萝卜箱
4. Effects of oxygen-related traps in silicon on the generation-recombination noise [C] . J. A. Jiménez Tejada, J. A. López Villanueva, A. Godoy, International Conference on Noise and Fluctuations . 2005

机译：氧气相关陷阱在硅中的影响 - 重组噪声
5. Mechanisms for Fluorescence Blinking and Charge Carrier Trapping in Single Semiconductor Nanocrystals [D] . Cordones, Amy Ashbrook 2012

机译：单半导体纳米晶体中的荧光闪烁和电荷载流子捕获的机理。
6. Temperature-Induced Single-Crystal-to-Single-CrystalTransformations with Consequential Changes in the Magnetic Propertiesof Fe(III) Complexes [O] . Amit Adhikary, *, Sohel Akhtar, 2019

机译：温度感应的单晶到单晶磁特性发生相应变化的变换Fe（III）配合物
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Hydrogen- and oxygen-related effects in phthalocyanine crystals: formation of carrier traps and a change in the magnetic state

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