Excitons in conjugated polymers from first principles

Horst, J.W. van der; Bobbert, Peter A.; Pasveer, W.F.; Michels, M.A.J.; Brocks, G.; Kelly, Paul J.

doi:10.1016/s0010-4655(02)00297-7

Cited by 6 publications

(4 citation statements)

References 6 publications

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“…The solid state solvation effect was treated within the conductorlike screening model (COSMO 49 ) in conjunction with the TUR-BOMOLE 50 package. To evaluate the excited state energies we adopted the static value for the dielectric constant, ε = 3, mimicking the electrostatic screening due to adjacent PPV chains 45,51 .…”

Section: Fragment-based Analysismentioning

confidence: 99%

“…The experimental singlet binding energy has been reported several times for PPV and its derivatives and ranges from 0.06 to 1.0 eV. − The potential explanation of this spread lies in a complex morphology of the plastic films, which consists of small crystallites and amorphous domains . Therefore, depending on the synthesis methods, certain samples can inherit electronic properties of either the crystal or single chain, which are known to deviate significantly for polymers. − …”

Section: Electronic Properties Of Excitons In Ppvmentioning

confidence: 99%

“…The solid-state solvation effect was treated within the conductor-like screening model (COSMO) as implemented in the TURBOMOLE package. To evaluate the excited-state energies, we adopted the static value for the dielectric constant, ϵ = 3, mimicking the electrostatic screening because of adjacent PPV chains. , Our approach, referred to as diabatization, relies on a point-wise mapping of the Hamiltonian eigenvalues in eq to the DFT/MRCI spectrum by numerically optimizing the TB parameters. In this way, we aim to compute the triplet transfer integral for the J-dimer (two neighboring vinylene fragments on a single PPV chain, see Figure a) and for the H-dimer (two neighboring vinylene fragments on adjacent chains, see Figure b).…”

Section: Electronic Properties Of Excitons In Ppvmentioning

confidence: 99%

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First-Principles Calculation of Triplet Exciton Diffusion in Crystalline Poly(p-phenylene vinylene)

et al. 2019

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Understanding and controlling exciton transport is a strategic way to enhance the optoelectronic properties of high-performance organic devices. In this article we study triplet exciton migration in crystalline poly(p-phenylene vinylene) polymer (PPV) using comprehensive electronic structure and quantum dynamical methods. We solve the coupled electron-nuclear dynamics for the triplet energy migrating between two neighboring Frenkel sites in J-and H-aggregate arrangements. From the two-site model we extract key parameters for use with a master-equation approach that allows us to treat nanosize systems where time-dependent Schrödinger equation becomes intractable. We calculate the transient exciton density evolution and determine the diffusion constants along the principal crystal axes of the PPV. The triplet diffusion is characterized by two distinctive components: fast intrachain, and slow interchain. At room temperature the interchain diffusion coefficients are found to be D a = 0.89 · 10 −2 cm 2 s −1 and D b = 1.49 · 10 −2 cm 2 s −1 along the respectiveā-andb-axes, and the intrachain is D c = 3.03 cm 2 s −1 along the fastc-axis. The exceptionally high exciton mobility along the π-conjugated backbone facilitates rapid triplet migration over long distances. Our results can be utilized in the design of efficient energy conversion and light-emitting devices with desired solid-state properties.J o u r n a l N a me , [ y e a r ] , [ v o l . ] , 1-10 | 1 arXiv:1907.07304v1 [cond-mat.mtrl-sci]

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Section: Fragment-based Analysismentioning

confidence: 99%

Section: Electronic Properties Of Excitons In Ppvmentioning

confidence: 99%

Section: Electronic Properties Of Excitons In Ppvmentioning

confidence: 99%

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First-Principles Calculation of Triplet Exciton Diffusion in Crystalline Poly(p-phenylene vinylene)

et al. 2019

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“…We know that excitations in these conjugated polymers tend to form localized excitons, a phenomenon that has been studied extensively in the literature (some recent examples are Refs. 41–44). Localization of the electron–hole pair together with distortion of the chain geometry must be taken seriously into account when optical or transport processes are considered.…”

Section: Resultsmentioning

confidence: 99%

Density functional crystal orbital study of cyano‐substituted poly(para‐phenylene‐vinylene) and poly(quinoxaline‐vinylene)

Bartha

Howard

Geerlings³

et al. 2006

Int J of Quantum Chemistry

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ABSTRACT:We have calculated the optical and electronic properties of several conjugated organic polymers: poly(p-phenylene-vinylene) (PPV) and its derivatives. Cyano substitutions on the phenylene ring: poly(2,5-dicyano-p-phenylene-vinylene) (2,5-DCN-PPV) and on the vinylene linkage: poly(p-phenylene-7(,8)-(di)cyano-vinylene) are considered. In addition, poly(quinoxalinevinylene) (PQV) is studied. The infinite isolated quasi-1D chains are treated with periodic boundary conditions, using atomic basis sets. In a comparative study of PPV, some issues regarding the selection of the functionals and basis sets are discussed and excitation energies derived from time-dependent and from ordinary methods are compared. It is concluded that for these polymers the calculations are informative at the B3LYP/6-31G** density functional theory (DFT) level. The absolute values might change with improved methods, but the similarity of the polymers suggests that the relative characterization is adequate. Band structures are communicated along with characteristics of the highest occupied and the lowest unoccupied crystal orbitals (HOCO and LUCO). Electron affinities, ionization potentials, valence and conduction bandwidths, and effective masses at the bandgap are given.

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Dynamics of Excited States and Charge Photogeneration in Organic Semiconductor Materials

Jespersen

Zaushitsyn

Westenhoff

et al. 2007

Springer Series on Fluorescence

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Excitons in conjugated polymers from first principles

Cited by 6 publications

References 6 publications

First-Principles Calculation of Triplet Exciton Diffusion in Crystalline Poly(p-phenylene vinylene)

First-Principles Calculation of Triplet Exciton Diffusion in Crystalline Poly(p-phenylene vinylene)

Density functional crystal orbital study of cyano‐substituted poly(para‐phenylene‐vinylene) and poly(quinoxaline‐vinylene)

Dynamics of Excited States and Charge Photogeneration in Organic Semiconductor Materials

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