ACADSTAFF UGM

CREATION
Title : Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials
Author :

Yuly Kusumawati (1) Athar L. Ivansyah (2) Badrut T.I. Ali (3) Kiki A. Kurnia (4) Dr. Aulia Sukma Hutama, S.Si., M.Si. (5) Hamzah Fansuri (6)

Date : 21 2022
Keyword : Ionic liquid ,Fluoeresence ,Phosphoresence ,TDDFT ,DFT Ionic liquid ,Fluoeresence ,Phosphoresence ,TDDFT ,DFT
Abstract : 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.
Group of Knowledge : Kimia
Original Language : English
Level : Internasional
Status :
Published
Document
No Title Document Type Action