Vibronic spectra of charge transfer excitons and of mixed charge transfer and Frenkel excitons

Lalov, I. J.; Supritz, C.; Reineker, P.

doi:10.1016/j.chemphys.2006.11.028

Cited by 9 publications

(16 citation statements)

References 13 publications

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“…Furthermore it is assumed that both D and A each are coupled to a vibrational mode of frequencies o d and o ac . The Hamiltonian of the system [4][5][6][7] H ¼Ĥ F þĤ C þĤ FC þĤ P þĤ EP (1) is given by the contributions of the FEs, of the CTEs, of the coupling between FEs and CTEs, of the phonons and of the coupling between excitons and phonons. They arê…”

Section: Model Hamiltonianmentioning

confidence: 99%

Donor–acceptor molecular aggregates: Vibronic spectra of mixed Frenkel and charge-transfer excitons

Warns

Lalov

Reineker

2009

Journal of Luminescence

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Section: Model Hamiltonianmentioning

confidence: 99%

Donor–acceptor molecular aggregates: Vibronic spectra of mixed Frenkel and charge-transfer excitons

Warns

Lalov

Reineker

2009

Journal of Luminescence

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“…We put the excitonic and vibrational parameters for the studied crystals as they have been fitted in Refs. [5] and [10] and used in our previous papers [11][12][13][14], see table 1: The data for angle γ and ratio a = |p CT /p F | have been calculated in [6] using quantum chemical evaluations. We use the values a = 0.1 for the PTCDA crystal and a = 0.135 for the MePTCDI.…”

Section: Simulations Of the Excitonic And Vibronic Spectra Of Meptcdi...mentioning

confidence: 99%

“…The mixing of Frenkel excitons (FEs) and charge-transfer excitons (CTEs) has been studied both experimentally and theoretically in many one-component molecular crystals, e.g., polyacenes [1][2][3][4], perylene derivatives [5][6][7], fullerenes [8,9], and other. The excitonic and vibronic spectra of quasi-one-dimensional crystals like 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) and N, N ′dimethylperylene-3,4,9,10-perylenetetracarboximide (MePTCDI) have been treated in [5][6][7] and [10][11][12][13][14]. The short molecular distance in quasi-onedimensional stacks causes a strong FE-CTEs mixing and mixing of their vibronic satellites as well, especially in the absorption spectra in the spectral region of 2-3 eV (15 000-23 000 cm −1 ).…”

Section: Introductionmentioning

confidence: 99%

Mixing of Frenkel and Charge-transfer Excitons in One-component Molecular Stacks

Lalov¹,

Zhelyazkov²

2010

AIP Conference Proceedings

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In this paper, we simulate the linear absorption spectra of the MePTCDI and PTCDA crystals. The basic Hamiltonian describes the Frenkel excitons and charge-transfer excitons mixing in the molecular stack (point group Ci) and their linear coupling with one vibrational mode of an intramolecular vibration. Using the vibronic approach, we calculate the linear optical susceptibility in the excitonic and one-phonon vibronic regions of the molecular stack and of a crystal with two types of nonequivalent stacks. We put the excitonic and vibrational parameters for the two crystals fitted in the previous studies and analyze some important features of of the linear absorption lineshape in the spectral region of 15 000-23 000 cm −1 and the virtual positions of many-particle bands. Our study exhibits the necessity of introducing the FE-CTEs mixing in the interpretation of the linear absorption spectra, especially in the MePTCDI crystal. PACS codes: 71.35.Aa, 73.20.Mf, 78.40.Me * This work is dedicated to the memory of Academician Matey Mateev (1940-2010), a great friend and wonderful colleague on Bulgarian physics community.

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“…We put the excitonic and vibrational parameters for the studied crystals as they have been fitted in Refs. [5] and [10] and used in our previous papers [11,12,13,14], see table 1:…”

Section: Calculation Of the Linear Optical Susceptibilitymentioning

confidence: 99%

“…The mixing of Frenkel excitons (FEs) and charge-transfer excitons (CTEs) has been studied both experimentally and theoretically in many one-component molecular crystals, e.g., polyacenes [1,2,3,4], perilene derivatives [5,6,7], fullerenes [8,9], and other. The excitonic and vibronic spectra of quasi-one-dimensional crystals like 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) and N, N ′ -dimethylperylene-3,4,9,10-perylenetetracarboximide (MePTCDI) have been treated in [5,6,7] and [10,11,12,13,14]. The short molecular distance in quasi-one-dimensional stacks causes a strong FE-CTEs mixing and mixing of their vibronic satellites as well, especially in the absorption spectra in the spectral region of 2-3 eV (15 000-23 000 cm −1 ).…”

Section: Introductionmentioning

confidence: 99%

Mixing of Frenkel and charge-transfer excitons in quasi-one-dimensional one-component molecular crystals

Lalov,

Zhelyazkov

2009

Preprint

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In molecular crystals like MePTCDI and PTCDA the molecule are regularly arranged creating quasi-one-dimensional molecular stacks.The intermolecular distance in a stack (about 3.3 Å) is comparable with the electronhole distance in the excited molecule. The mixing between Frenkel excitons (FEs) and charge-transfer excitons (CTEs) is very essential for the excitonic and vibronic spectra of both crystals. In this paper, we make simulations of the linear absorption spectra of the abovementioned crystals. The basic Hamiltonian describes the FE-CTEs mixing in the molecular stack (point group C i ) caused by two transfer mechanisms, notably of the electron and the hole on the neighbor molecules. The vibronic spectra consist of mixed excitons and one vibrational mode of an intramolecular vibration linearly coupled with FE and CTEs. Using the vibronic approach, we calculate the linear optical susceptibility in the excitonic and one-phonon vibronic regions of the molecular stack, as well as of a crystal which contains two types of nonequivalent stacks. We put the excitonic and vibrational parameters for the crystals of PTCDA and MePTCDI fitted in the previous studies. We analyze the general structure and some important features of the lineshape of the linear absorption spectra in the spectral region of 15 000-23 000 cm −1 . We vary the values of the excitonic linewidth and the parameters of the linear exciton-phonon coupling and look for the values which reproduce the absorption lineshape similar to the absorption spectra of the investigated crystals. Our study exhibits the necessity of introducing the FE-CTEs mixing in the interpretation of the linear absorption spectra, especially of the MePTCDI crystal.

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Vibronic spectra of charge transfer excitons and of mixed charge transfer and Frenkel excitons

Cited by 9 publications

References 13 publications

Donor–acceptor molecular aggregates: Vibronic spectra of mixed Frenkel and charge-transfer excitons

Donor–acceptor molecular aggregates: Vibronic spectra of mixed Frenkel and charge-transfer excitons

Mixing of Frenkel and Charge-transfer Excitons in One-component Molecular Stacks

Mixing of Frenkel and charge-transfer excitons in quasi-one-dimensional one-component molecular crystals

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