论文标题
从头静置的多体扰动理论计算环数值IR（III）复合物的电子和光学特性
Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) Complexes
论文作者
论文摘要
在有机光发射二极管中，环量的IR（III）化合物是有机发射器的首选选择。实际上，被精心设计的配体包围的过渡金属的存在允许对发射频率进行微调以及设备的良好效率。为了支持新化合物的开发，通常将实验测量与AB-Initio计算相提并论。这些计算的标准方法是TDDFT，具有混合交换和相关性，例如B3Lyp。由于这些化合物的大小，更复杂的量子化学方法的应用可能具有挑战性。在这项工作中，我们使用了许多以高斯基集实现的身体扰动理论方法（尤其是用伯特 - 盐分方程的GW近似）来计算六循环的IR（iii）复合物的六粒子性质和吸附光谱。在提出的结果中，我们将标准TDDFT仿真与扰动G 0 W 0进行的BSE计算进行了比较，并考虑了特征值自我一致性。此外，为了详细研究DFT起点的效果，我们专注于IR（PPY）3进行GW-BSE模拟，从不同的DFT交换和相关势开始。
Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by carefully designed ligands allows the fine tuning of the emission frequency as well as a good efficiency of the device. To support the development of new compounds the experimental measurements are generally compared with ab-initio calculation of the absorption and emission spectra. The standard approach for these calculations is TDDFT with hybrid exchange and correlation functional like the B3LYP. Due to the size of these compounds the application of more complex quantum chemistry approaches can be challenging. In this work we used Many Body Perturbation Theory approaches (in particular the GW approximation with the Bethe-Salpeter equation) implemented in gaussian basis sets, to calculate the quasiparticle properties and the adsorption spectra of six cyclometalled Ir(III) complexes going behind TDDFT. In the presented results we compared standard TDDFT simulation with BSE calculations performed on top on perturbative G 0 W 0 and accounting for eigenvalue self consistency. Moreover, in order to investigate in detail the effect of the DFT starting point, we concentrate on Ir(ppy) 3 performing GW-BSE simulations starting from different DFT exchange and correlation potentials.
