Modeling of electron mobility in organic optoelectronics materials

Belyaev, V.V., Chausov, D.N., Solomatin, A.S., Kucherov R.N., Kumar S., Margaryan, H.L., Ermakova M.V., Belyaev, A.A., Hanna G.M., Vechkanov A.R., Andreev A.V.

For Russian citation (Opticheskii Zhurnal):

Беляев В.В., Чаусов Д.Н., Соломатин С.А., Кучеров Р.Н., Кумар С., Маргарян А.Л., Акопян Н.Г., Ермакова М.В., Беляев А.А., Ханна Г.М., Вечканов А.Р., Андреев А.В. Моделирование подвижности электронов в органических материалах оптоэлектроники // Оптический журнал. Т. 91. № 11. С. 82–90. http://doi.org/10.17586/1023-5086-2024-91-11-82-90

Belyaev V.V., Chausov D.N., Solomatin S.A., Kucherov R.N., Kumar S., Margaryan A.L., Hakobyan N.G., Ermakova M.V., Belyaev A.A., Hanna G.M., Vechkanov A.R., Andreev A.V. Modeling of electron mobility in organic optoelectronics materials [in Russian] // Opticheskii Zhurnal. V. 91. № 11. P. 82–90. http://doi.org/10.17586/1023-5086-2024-91-11-82-90

For citation (Journal of Optical Technology):

Abstract:

Subject of study. Organic optoelectronics materials with complex molecular structure; intermolecular and interatomic interaction. Aim of study. Development of intermolecular and interatomic interactions models for such materials to express components of organic molecules energy, its spatial distribution. Method. Method determines contribution of material molecules parts into charge mobility using diffusion model on delocalized polaron. In second method molecules energy and its spatial distribution are determined using atom–atomic potentials. Main results. Calculating contribution into interaction between molecules or their fragments and its change. In operating temperature range, there is predominance of static component of standard deviation of energy of molecule in lattice, which reduces charges mobility. When lattice perturbation energy corresponding to nonlocal electron-phonon interaction changes from 5 to 100 meV, mobility decreases by 17 times. Changing mutual molecules’ orientation angles changes intermolecular interaction energy by 0.1–1 eV, it is consistent with charge mobility modeling. Practical significance. The methods are applied in optoelectronics: photovoltaic cells, organic light-emitting diode and transistor, batteries, displays.

Keywords:

organic semiconductors, optoelectronics, electronic mobility, intermolecular interaction energy, diffusion model, interatomic potential method, displays, transparent electronics

Acknowledgements:

this work was partially supported by the Russian Science Foundation, project № 22-19-00157 dated 05/16/2022

OCIS codes: 160.4890, 160.6000

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