Kusumawati Yuly, Ivansyah Athar L, Ali Badrut T I, Kurnia Kiki A, Hutama Aulia S, Fansuri Hamzah
Department of Chemistry, Faculty of Science and Data Analytics, Institut Teknologi Sepuluh Nopember, ITS Campus Sukolilo, East Java, Surabaya, 60111, Indonesia.
Master Program in Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, West Java, Bandung, 40132, Indonesia.
Heliyon. 2022 Mar 15;8(3):e09121. doi: 10.1016/j.heliyon.2022.e09121. eCollection 2022 Mar.
Ionic liquid cations (ILCs) have been utilized in hybrid organic-inorganic perovskites (HOIPs) to enhance their photoluminescence performance. However, the high number of possible cations and anions needed to form ILCs makes the experimental measurement time and cost consuming. Computational methods that could assist the selection of ILCs for this task-specific application are highly desirable. Therefore, in this work, the photophysical properties of various ILCs, including linear aliphatic, five-membered, and six-membered cyclic aliphatic, and aromatic ILCs, were investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). Fluorescence and phosphorescence were analyzed using excited state dynamics (ESD) modules on ORCA at the B3LYP/def2TZVP level theory. All the investigated cations show fluorescence spectra either the UV or visible range. The cations with long-chain branches show fluorescence spectra in the visible range. Five membered rings show the phosphorescence spectra in the visible range, while the six-membered rings show the phosphorescence spectra in the near-infrared range.
离子液体阳离子（ILCs）已被用于有机-无机杂化钙钛矿（HOIPs）中，以增强其光致发光性能。然而，形成离子液体所需的大量可能的阳离子和阴离子使得实验测量时间长且成本高。非常需要能够协助为这种特定任务应用选择离子液体的计算方法。因此，在这项工作中，使用密度泛函理论（DFT）和含时密度泛函理论（TDDFT）研究了各种离子液体阳离子的光物理性质，包括直链脂肪族、五元、六元环状脂肪族和芳香族离子液体阳离子。在ORCA上使用激发态动力学（ESD）模块在B3LYP/def2TZVP理论水平下分析荧光和磷光。所有研究的阳离子在紫外或可见光范围内均显示荧光光谱。具有长链支链的阳离子在可见光范围内显示荧光光谱。五元环在可见光范围内显示磷光光谱，而六元环在近红外范围内显示磷光光谱。
