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International Journal of Engineering Research in Electronics and Communication Engineering(IJERECE)

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International Journal of Science Engineering and Management (IJSEM)

Monthly Journal for Science Engineering and Management

ISSN : 2456-1304 (Online)

Reorganization Energies of Oligoacenes

Author : Dr.Sharon Achamma Abraham 1 2

Date of Publication :21st October 2021

Abstract: The reorganization energies of Oligoacenes from benzene to nonacene were studied using DFT method at B3LYP functional and 6-31+G(d,p) basis set in Gaussian09. Reorganization energy (λhole) and (λelectron) from cationic and anionic state are calculated to determine rate of charge transfer and Diffusion coefficient in pair of molecules. The diffusion coefficient is used to determine mobility properties and electronic properties of organic semiconductors. Electron and hole reorganization energies (λhole) and (λelectron) decrease with increase in number of benzene rings in oligoacenes and rate of charge transfer increases. Thus oligoacenes act as high mobility and high efficiency organic semiconductors. The calculation of electron and hole Reorganization energies is an important method for determining mobility of organic molecular solids. Oligoacenes with low reorganization energy values can act as high mobility Organic semiconductors for Organic Field effect Transistors. These properties are used to determine mobility properties of Organic Semiconductors. Thus low reorganization energies has applications in designing of materials.

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