Time-Dependent Density-Functional Theory for Modeling Solid-State Fluorescence Emission of Organic Multicomponent Crystals
Time-Dependent Density-Functional Theory for Modeling Solid-State Fluorescence Emission of Organic Multicomponent Crystals
复制标题
DOI：
10.1021/acs.jpca.8b03481
复制
发表时间：
2018-09-20
影响因子：
2.9
通讯作者：
Jones, William
中科院分区：
文献类型：
--
作者：
Arhangelskis, Mihails;Jochym, Dominik B.;Jones, William
我们描述的方法建模的有机晶体材料的固态荧光光谱，使用最近实施的平面波/赝势代码CASTEP内的时间相关的密度泛函理论。方法的准确度进行了评价一系列的有机共晶显示范围内的发射波长。在所有的情况下，计算的光谱与实验符合良好到极好。精确建模的发射光谱的能力提供了新的见解的作用，分子间的相互作用和晶体包装上的固态发光的有机发色团，允许在硅设计的有机发光材料的可能性。
We describe the approach for modeling solid-state fluorescence spectra of organic crystalline materials, using the recent implementation of time-dependent density-functional theory within the plane-wave/pseudopotential code CASTEP. The method accuracy is evaluated on a series of organic cocrystals displaying a range of emission wavelengths. In all cases the calculated spectra are in good to excellent agreement with experiment. The ability to precisely model the emission spectra offers novel insight into the role of intermolecular interactions and crystal packing on solid-state luminescence of organic chromophores, allowing the possibility of in silico design of organic luminescent materials.