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Effects of electron withdrawing groups on transfer integrals, mobility, electronic and photo-physical properties of naphtho[2,1-b:6,5-b ']difuran derivatives: a theoretical study

Chaudhry, Aijaz Rasool and Ahmed, Rashid and Irfan, Ahmad and Shaari, Amiruddin and Al-sehemi, Abdullah (2014) Effects of electron withdrawing groups on transfer integrals, mobility, electronic and photo-physical properties of naphtho[2,1-b:6,5-b ']difuran derivatives: a theoretical study. Science of Advanced Materials, 6 (8). pp. 1727-1739. ISSN 1947-2935

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Official URL: http://dx.doi.org/10.1166/sam.2014.1916

Abstract

New derivatives of naphtho[2,1-b:6,5-b ]difuran (DPNDF) have been designed by attaching different electron withdrawing groups (EWGs) (including –COOH, –OCF3 and –CN). The molecular structures of all derivatives have been optimized at the ground (S 0) and first excited (S 1) states using density functional theory (DFT) and time-dependent density functional theory (TD-DFT), respectively. The highest occupied molecular orbitals (HOMOs), the lowest unoccupied molecular orbitals (LUMOs), photophysical properties, adiabatic/vertical electron affinity (EAa)/(EAv), adiabatic/vertical ionization potential (IPa)/(IPv) and hole/electron reorganization energies λh/λe have been investigated. Transfer integral, mobility and stability have also been calculated. Electron mobility as high as 5.148 cm2 V–1 s–1 has been obtained. Upon substituting the EWGs electron transfer integrals are boosted in newly designed derivatives. The balanced hole and electron reorganization energies, and the improved transfer integrals lead to enhanced mobility in the derivative with COOH groups. Thus the latter compound would be an efficient electron transfer material. Photo-stability of furan based materials is enhanced by introducing the EWGs at different positions.

Item Type:Article
Uncontrolled Keywords:organic field-effect transistors, crystal structure simulations
Subjects:Q Science
Divisions:Science
ID Code:52599
Deposited By: Siti Nor Hashidah Zakaria
Deposited On:01 Feb 2016 11:53
Last Modified:26 Jun 2018 15:58

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