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Updated: Jan 20, 2026
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Low-Lying Excited States in Thiophene-Based Cyclic Molecule Suitable for Optoelectronics: A Density Matrix
1Department of Chemical Sciences and Centre for Advanced Functional Materials, (CAFM), Indian Institute of Science Education and Research Kolkata, Mohanpur 741246, India.
Abstract:
The low-lying excited states of thiophene-based cyclic oligomer tetrathia[22]annulene[2,1,2,1] (TTA) are studied using the density matrix renormalization group technique within long-range Pariser-Parr-Pople (PPP) model Hamiltonian. The calculated lowest singlet dipole-allowed excited state S1 (optical gap) is at 1.76 eV for TTA which is in very good agreement with experiment (1.6 eV), and therefore it is found to be promising in harvesting the visible to near-infrared region of the solar spectrum. The calculated diradical character of TTA and the lowest triplet to lowest singlet (T1/S1) ratio (0.12) in TTA obtained within the model PPP Hamiltonian suggest TTA to be a promising singlet fission material. Donor-acceptor (D-A) substitution in TTA also modulates the optical gap from 1.76 to 1.35 eV rendering (D-A)-substituted TTA applicable in organic light-emitting devices.
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