Exciton dynamics in different aromatic hydrocarbon systems

doi:10.1088/1674-1056/aba2de

Abstract

The exciton dispersion is examined in the case of four selected prototypical molecular solids: pentacene, tetracene, picene, and chrysene. The model parameters are determined by fitting to experimental data obtained by inelastic electron scattering. Within the picture that relies on Frenkel-type excitons we obtain that theoretical dispersion curves along different directions in the Brillouin zone are in good agreement with the experimental data, suggesting that the influence of charge-transfer excitons on exciton dispersion of the analyzed organic solids is not as large as proposed. In reciprocal space directions where Davydov splitting is observed we employ the upgraded version of Hamiltonian used in Materials 11, 2219 (2018).

Keywords: aromatic hydrocarbons exciton dispersion Heisenberg model Davydov splitting

Received: 14 April 2020
Revised: 29 June 2020
Accepted manuscript online: 06 July 2020

PACS:	71.35.-y	(Excitons and related phenomena)
	71.35.Aa	(Frenkel excitons and self-trapped excitons)
	71.35.Cc	(Intrinsic properties of excitons; optical absorption spectra)
	75.10.Dg	(Crystal-field theory and spin Hamiltonians)

Corresponding Authors: ^†Corresponding author. E-mail: milica.rutonjski@df.uns.ac.rs

About author:

†Corresponding author. E-mail: milica.rutonjski@df.uns.ac.rs

* Project supported by the Serbian Ministry of Education and Science (Grant No. OI-171009) and the Provincial Secretariat for High Education and Scientific Research of Vojvodina (Grant No. APV 114-451-2201).

Cite this article:

Milica Rutonjski†, Petar Mali, Slobodan Rado\v sevi\'c, Sonja Gombar, Milan Panti\'c, and Milica Pavkov-Hrvojevi\'c Exciton dynamics in different aromatic hydrocarbon systems 2020 Chin. Phys. B 29 107103

Table 1.

Lattice constants and angles for the unit cells of studied structures.

Fig. 1.

Schematic presentation of the analyzed crystal structures: pentacene and tetracene (sketch in color) vs picene and chrysene (gray-scale sketch). Each set of lattice vectors {a, −a}, {b, −b} and ${\frac{a + b}{2}, \frac{- a + b}{2}, - \frac{a + b}{2}, - \frac{- a + b}{2}}$ corresponds to a pair of exchange integrals (see text).

Fig. 2.

Exciton dispersion in pentacene along three different directions in reciprocal lattice at T = 20 K. Experimental data are taken from Ref. [12]. Theoretical curves are obtained for Δ = 1.915 eV, $I_{1_{A}}^{x} = 3.2 m e V$ , $I_{2_{A}}^{x} = 2.2 m e V$ , $I_{3_{A}}^{x} = 38.2 m e V$ .

Fig. 3.

Exciton dispersion in pentacene along four different directions in reciprocal lattice at T = 300 K. Experimental data are taken from Ref. [10]. Theoretical curves are obtained for the exchange integral set from Fig. 2 and the gap value Δ = 1.83 eV.

Fig. 4.

Exciton dispersion in tetracene along two different directions in reciprocal lattice. Experimental data at T = 20 K are taken from Ref. [14]. Theoretical curves are obtained for Δ = 2.405 eV, $I_{1_{A}}^{x} = 5.7 m e V$ , $I_{2_{A}}^{x} = 0.4 m e V$ , $I_{3_{A}}^{x} = 19.8 m e V$ .

	E_g/eV	Δ/eV	$\| I_{3}^{x} \| / m e V$
Pentacene	2.2^[43,44]	1.915	38.2
Tetracene	3.3^[43,44]	2.405	19.8
Picene	4.05^[45,46]	3.249	2.8
Chrysene	4.2^[46]	3.4	2.8

Table 2.

Transport energy gaps (E_g) for studied structures vs calculated optical gaps (Δ) together with the corresponding $| I_{3}^{x} |$ values (at T = 20 K).

Fig. 5.

The 3D plot of exciton dispersion in pentacene at T = 20 K. Parameter set is the same as in Fig. 2.

Fig. 6.

Exciton dispersion in picene along three different directions in reciprocal lattice. Experimental data at T = 20 K are taken from Ref. [15]. Theoretical curves are obtained for Δ = 3.249 eV, $I_{1_{A}}^{x} = 2.8 m e V$ , $I_{2_{A}}^{x} = 2 m e V$ , $I_{3_{A}}^{x} = 2.8 m e V$ .

Fig. 7.

Exciton dispersion in chrysene along three different directions in reciprocal lattice. Experimental data at T = 20 K are taken from Ref. [15]. Theoretical curves are obtained for Δ = 3.4 eV, $I_{1_{A}}^{x} = 2.8 m e V$ , $I_{2_{A}}^{x} = 2 m e V$ , $I_{3_{A}}^{x} = 2.8 m e V$ .

Fig. 8.

The 3D plot of exciton dispersion in picene, obtained with the parameters from Fig. 6.

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