DOI: 10.1063/1.4729310. Monte Carlo simulation based on dynamic disorder model in organic semiconductors: From coherent to incoherent transport

Monte Carlo simulation based on dynamic disorder model in organic semiconductors: From coherent to incoherent transport

10.1063/1.4729310

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The dynamic disorder model for charge carrier transport in organic semiconductors has been extensively studied in recent years. Although it is successful on determining the value of bandlike mobility in the organic crystalline materials, the incoherent hopping, the typical transport characteristic in amorphous molecular semiconductors, cannot be described. In this work, the decoherence process is taken into account via a phenomenological parameter, say, decoherence time, and the projective and Monte Carlo method are applied for this model to determine the waiting time and thus the diffusion coefficient. It is obtained that the type of transport is changed from coherent to incoherent with a sufficiently short decoherence time, which indicates the essential role of decoherence time in determining the type of transport in organics. We have also discussed the spatial extent of carriers for different decoherence time, and the transition from delocalization (carrier resides in about 10 molecules) to localization is observed. Based on the experimental results of spatial extent, we estimate that the decoherence time in pentacene has the order of 1 ps. Furthermore, the dependence of diffusion coefficient on decoherence time is also investigated, and corresponding experiments are discussed.

Bibliography

Yao, Y., Si, W., Hou, X., & Wu, C.-Q. (2012). Monte Carlo simulation based on dynamic disorder model in organic semiconductors: From coherent to incoherent transport. The Journal of Chemical Physics, 136(23).

Authors 4

Yao Yao (first)
Wei Si (additional)
Xiaoyuan Hou (additional)
Chang-Qin Wu (additional)

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Dates

Type	When
Created	13 years, 2 months ago (June 19, 2012, 6:46 p.m.)
Deposited	2 years, 1 month ago (July 1, 2023, 10:46 p.m.)
Indexed	4 weeks ago (July 30, 2025, 6:59 a.m.)
Issued	13 years, 2 months ago (June 19, 2012)
Published	13 years, 2 months ago (June 19, 2012)
Published Online	13 years, 2 months ago (June 19, 2012)
Published Print	13 years, 2 months ago (June 21, 2012)

Funders 1

National Natural Science Foundation of China 10.13039/501100001809
Region: Asia
gov (National government)
Labels11
1. Chinese National Science Foundation
2. Natural Science Foundation of China
3. National Science Foundation of China
4. NNSF of China
5. NSF of China
6. 国家自然科学基金委员会
7. National Nature Science Foundation of China
8. Guójiā Zìrán Kēxué Jījīn Wěiyuánhuì
9. NSFC
10. NNSF
11. NNSFC
Awards2
1. 2012CB921400
2. 2009CB29204

BibTeX

@article{Yao_2012, title={Monte Carlo simulation based on dynamic disorder model in organic semiconductors: From coherent to incoherent transport}, volume={136}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4729310}, DOI={10.1063/1.4729310}, number={23}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Yao, Yao and Si, Wei and Hou, Xiaoyuan and Wu, Chang-Qin}, year={2012}, month=jun }

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