Quasi-equilibrium hopping drift and field-stimulated diffusion in ultrathin layers of organic materials

Korolev, Nikolay; Nikitenko, V. R.; Ivanov, Dilyan

doi:10.1134/s1063782611020114

Cited by 8 publications

(8 citation statements)

References 8 publications

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“…Some results obtained by computer simulations can be found in Ref. (). Since there is not much study on this topic yet, we conclude the discussion here with the following qualitative remark.…”

Section: Mesoscopic Effectsmentioning

confidence: 99%

Theoretical description of charge transport in disordered organic semiconductors

Baranovskiǐ

2014

Physica Status Solidi (b)

303

365

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Twenty years ago Heinz Bässler published in this journal the seminal review article on charge transport in disordered organic semiconductors [Phys. Status Solidi B 175, 15 (1993)], which has become one of the most popular references in this research field. Thanks to this paper, our understanding of charge transport in disordered organic materials has been essentially improved in the past two decades. New theoretical methods have been developed and new results on various phenomena related to charge transport in disordered organic materials have been obtained. The aim of the current review is to present these new theoretical methods and to highlight the most essential results obtained in their framework. While theoretical consideration in the article by Bässler was based on computer simulations, particular attention in the current review is given to the development of analytical theories. Dependences of charge carrier mobility and diffusivity on temperature, electric field, carrier concentration and on material and sample parameters are discussed in detail. Schematic behaviour of charge carriers within the Gaussian density of states (DOS)

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Section: Mesoscopic Effectsmentioning

confidence: 99%

Theoretical description of charge transport in disordered organic semiconductors

Baranovskiǐ

2014

Physica Status Solidi (b)

303

365

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“…To save computational time, we perform here the mobility calculation on a set of thin (up to 100 nm) layers and use the extrapolation method tested previously. , A plot of drift mobility versus layer thickness is presented here for the three crystal directions in the sample (Figure ).…”

Section: Resultsmentioning

confidence: 99%

“…The drift mobility decreases as the layer thickness increases because the diffusion current, which is not included in eq , makes a strong contribution if the layer is rather thin . Extrapolation of the mobility data was performed using the previously obtained expression , to obtain the bulk mobility value μ MC . These μ MC values are indicated in Figure by numbers; L 0 and B are the fitting parameters given in Table S1 of the Supporting Information.…”

Section: Resultsmentioning

confidence: 99%

“…Such an approximation can be considered reasonable since quantum chemical calculations show that the hole is mostly localized in the center of the molecules in all cases of transport. The method involves calculating the path of the carrier (jump-by-jump) over a lattice of states under the influence of a small electric field. − Here, we used the Marcus model to determine the hopping rates k ij according to eq , taking into account that the parameters Δ G 0 , λ, and | V | can be different for different pairs of molecules, i and j; see Table S1 of the Supporting Information.…”

Section: Methodsmentioning

confidence: 99%

“…The drift mobility decreases as the layer thickness increases because the diffusion current, which is not included in eq 3, makes a strong contribution if the layer is rather thin. 43 Extrapolation of the mobility data was performed using the previously obtained expression 42,43 i k j j j j j i k j j j j y…”

Section: Thementioning

confidence: 99%

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Anisotropic Hole Transport in ap-Quaterphenyl Molecular Crystal: Theory and Simulation

et al. 2021

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A computational procedure is proposed for predicting the charge hopping rate in organic semiconductor crystals. The procedure is verified using a p-quaterphenyl molecular crystal as the test system, in which the thermally activated hole mobility is relatively low, its hole states are localized, and, hence, charge transport is of hopping character. The hole mobility in p-quaterphenyl is simulated by the Monte Carlo method with the hopping probability governed by a Marcus-like rate constant. The microscopic parameters of the Marcus model have been calculated by ab initio multireference quantum chemical method (XMCQDPT/CASSCF). Molecular conformation and crystal environment effects on the Marcus hopping parameters are studied. It is found that different arrangements of monomers typical for the crystal structure provide different hopping parameters and, hence, different hole mobilities in different directions. Monte Carlo simulations of the hole mobility predict that the hole mobility attains its maximum in the [100] direction, where hopping occurs through parallel monomers at the closest distance, which is lower than 0.01 cm2/(V·s).

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Theoretical analysis of the charge carrier transport in thin layers of disordered materials with exponential band tail states

Nikerov,

Nikitenko,

Tyutnev

2023

Computational Materials Science

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Quasi-equilibrium hopping drift and field-stimulated diffusion in ultrathin layers of organic materials

Cited by 8 publications

References 8 publications

Theoretical description of charge transport in disordered organic semiconductors

Theoretical description of charge transport in disordered organic semiconductors

Anisotropic Hole Transport in ap-Quaterphenyl Molecular Crystal: Theory and Simulation

Theoretical analysis of the charge carrier transport in thin layers of disordered materials with exponential band tail states

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