Model of mixed Frenkel and charge-transfer excitons in donor–acceptor molecular crystals: investigation of vibronic spectra

Lalov, I. J.; Warns, Ch.; Reineker, P.

doi:10.1088/1367-2630/10/8/085006

Cited by 16 publications

(20 citation statements)

References 5 publications

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“…In another part of the Brillouin zone these two types of excitons can mix producing some interesting effects (see, for example, Refs. [26] and [16]…”

Section: Resultsmentioning

confidence: 99%

“…We neglect the transfer of CTEs as a whole and the mutual coupling of the two CTEs since those processes can be realized through the transfer of the electron or hole at distance 2d which is less probable than the FE-CTEs mixing caused by the electron (hole) transfer at the neighbor molecule (see Refs. [16,18]). We have the following CTEs-part of the Hamiltonian:…”

Section: Hamiltonian For the Case Of A Fe-ctes-phonon Couplingmentioning

confidence: 99%

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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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“…In another part of the Brillouin zone these two types of excitons can mix producing some interesting effects (see, for example, Refs. [26] and [16]…”

Section: Resultsmentioning

confidence: 99%

Section: Hamiltonian For the Case Of A Fe-ctes-phonon Couplingmentioning

confidence: 99%

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

Lalov¹,

Zhelyazkov²

2010

AIP Conference Proceedings

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“…is fully identical to (22) but with h instead of P F and new values of the transfer integrals V 1 which are negativecompare expressions (37) and (38).…”

Section: Appendix: Hamiltonian Of Degenerate Frenkel Excitonsmentioning

confidence: 99%

Excitonic and vibronic spectra of Frenkel excitons in a two-dimensional simple lattice

Lalov¹,

Zhelyazkov²

2013

Chemical Physics

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Excitonic and vibronic spectra of Frenkel excitons (FEs) in a two-dimensional (2D) lattice with one molecule per unit cell have been studied and their manifestation in the linear absorption is simulated. We use the Green function formalism, the vibronic approach (see Lalov and Zhelyazkov [Phys. Rev. B 75, 245435 (2007)]), and the nearest-neighbor approximation to find expressions of the linear absorption lineshape in closed form (in terms of the elliptic integrals) for the following 2D models: (a) vibronic spectra of polyacenes (naphthalene, anthracene, tetracene); (b) vibronic spectra of a simple hexagonal lattice. The two 2D models include both linear and quadratic FE-phonon coupling. Our simulations concern the excitonic density of state (DOS), and also the position and lineshape of vibronic spectra (FE plus one phonon, FE plus two phonons). The positions of manyparticle (MP-unbound) FE-phonon states, as well as the impact of the Van Hove singularities on the linear absorption have been established by using typical values of the excitonic and vibrational parameters. In the case of a simple hexagonal lattice the following types of FEs have been considered: (i) non-degenerate FEs whose transition dipole moment is perpendicular to the plane of the lattice, and (ii) degenerate FEs with transition dipole moments parallel to the layer. We found a cumulative impact of the linear and quadratic FE-phonon coupling on the positions of vibronic maxima in the case (ii), and a compensating impact in the case (i).

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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%

“…This more general case will be discussed in a future publication [7]. Here we concentrate on the case that the donor (acceptor) molecules reside at the inversion centers of the stack, like anthracene in the anthracene-PMDA crystal.…”

Section: Excitonic and Vibronic Line Shapesmentioning

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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Model of mixed Frenkel and charge-transfer excitons in donor–acceptor molecular crystals: investigation of vibronic spectra

Cited by 16 publications

References 5 publications

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

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

Excitonic and vibronic spectra of Frenkel excitons in a two-dimensional simple lattice

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

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