有机金属配合物的光物理性质对微小化学变化的敏感性
Sensitivity of the photo-physical properties of organometallic complexes to small chemical changes
摘要：
研究了广泛应用于光电子器件的有机金属配合物的有效模型哈密顿量。模型中最重要的两个参数是$J$，即配体的$π$和$π^*$轨道之间的有效交换相互作用，以及$ε^*$，即金属和配体上最高占据轨道之间的重整化能隙。我们发现，最低三重态的金属-配体电荷转移（MLCT）特征的程度强烈依赖于比例$ε^*/J$。$ε^*$纯粹是配合物的性质，即使配合物的化学性质发生微小变化，例如取代配体上的取代基，也会显著改变。我们发现，在$ε^*/J$的小的变化可以引起大的变化，在复杂的性质，包括三重态的寿命和注入的电荷（电子和空穴）形成三重态激发的概率。这些结果提供了一些洞察所观察到的大的变化，在金属有机配合物的物理性质所造成的配体的微小变化。
英文摘要：
We investigate an effective model Hamiltonian for organometallic complexes that are widely used in optoelectronic devices. The two most important parameters in the model are $J$, the effective exchange interaction between the $π$ and $π^*$ orbitals of the ligands, and $ε^*$, the renormalized energy gap between the highest occupied orbitals on the metal and on the ligand. We find that the degree of metal-to-ligand charge transfer (MLCT) character of the lowest triplet state is strongly dependent on the ratio $ε^*/J$. $ε^*$ is purely a property of the complex and can be changed significantly by even small variations in the complex's chemistry, such as replacing substituents on the ligands. We find that that small changes in $ε^*/J$ can cause large changes in the properties of the complex, including the lifetime of the triplet state and the probability of injected charges (electrons and holes) forming triplet excitations. These results give some insight into the observed large changes in the photophysical properties of organometallic complexes caused by small changes in the ligands.
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