Ab Initio Studies of Triplet-State Properties for Organic Semiconductor Molecules
Ab Initio Studies of Triplet-State Properties for Organic Semiconductor Molecules
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DOI：
10.1021/jp302010a
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发表时间：
2012-07
影响因子：
3.7
通讯作者：
M. Pabst;D. Sundholm;Andreas Köhn
中科院分区：
文献类型：
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作者：
M. Pabst;D. Sundholm;Andreas Köhn
三重态-三重态湮灭（TTA）导致有机发光二极管（OLED）在高电流密度下效率降低。空间限制的三重态激子，这主要取决于三重态能量差，可以降低TTA率。因此，特别注意其三重态能量的有机半导体材料的慎重选择可以有助于显著提高器件效率。另一方面，有机固体激光器通过与有机半导体的三重态-三重态吸收密切相关的单重态-三重态湮灭（STA）而有效地猝灭。为了建立一个有用的一组参数相关的过程中的有机半导体器件，我们提供了理论估计的三重态能量的31个有机半导体分子使用国家的最先进的从头算量子化学方法。对于22个分子的子集，也计算了三重态-三重态吸收光谱。我们还讨论了相关的功能…
Triplet–triplet annihilation (TTA) leads to a reduced efficiency of organic light-emitting diodes (OLEDs) at high current densities. Spacial confinement of the triplet excitons, which is mainly dependent on triplet energy differences, can reduce the TTA rate. Therefore, a deliberate choice of the organic semiconductor materials with particular attention to their triplet energies can help to considerably increase the device efficiency. Organic solid-state lasers are, on the other hand, efficiently quenched by singlet–triplet annihilation (STA), which is closely related to the triplet–triplet absorption of the organic semiconductors. To establish a useful set of parameters related to the processes in organic semiconducting devices, we provide theoretical estimates for the triplet energy of 31 organic semiconductor molecules using state-of-the art ab initio quantum chemical methods. For a subset of 22 molecules, the triplet–triplet absorption spectra were calculated as well. We also discuss related features ...