Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials
Yuly Kusumawati,
Athar L. Ivansyah,
Badrut T.I. Ali,
Kiki A. Kurnia,
Aulia S. Hutama,
Hamzah Fansuri
Affiliations
Yuly Kusumawati
Department of Chemistry, Faculty of Science and Data Analytics, Institut Teknologi Sepuluh Nopember, ITS Campus Sukolilo, East Java, Surabaya, 60111, Indonesia; Corresponding author.
Athar L. Ivansyah
Master Program in Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, West Java, Bandung, 40132, Indonesia; Analytical Chemistry Division, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, West Java, Bandung, 40132, Indonesia
Badrut T.I. Ali
Department of Chemistry, Faculty of Science and Data Analytics, Institut Teknologi Sepuluh Nopember, ITS Campus Sukolilo, East Java, Surabaya, 60111, Indonesia
Kiki A. Kurnia
Department of Chemical Engineering, Faculty of Industrial Technology, Institut Teknologi Bandung, Jalan Ganesha No 10, West Java, Bandung, 40132, Indonesia
Aulia S. Hutama
Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Gadjah Mada, Sekip Utara, Bulaksumur, Sleman, 55281, Indonesia
Hamzah Fansuri
Department of Chemistry, Faculty of Science and Data Analytics, Institut Teknologi Sepuluh Nopember, ITS Campus Sukolilo, East Java, Surabaya, 60111, Indonesia
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.
