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The electro optical and charge transport study of imidazolidin derivative: quantum chemical investigations

Irfan, A. and Al Sehemi, A. G. and Muhammad, S. and Chaudhry, A. R. and Kalam, A. and Shkir, M. and Al Salami, A. E. and Asiri, A. M. (2016) The electro optical and charge transport study of imidazolidin derivative: quantum chemical investigations. Journal of Saudi Chemical Society, 20 (6). pp. 680-685. ISSN 1319-6103

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Abstract

Imidazolidin derivatives gained significant attention in our daily life from better biological activity to the semiconducting materials. The present investigation deals with the in depth study of (Z)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one (STMI) with respect to their structural, electronic, optical and charge transport properties as semiconducting material. The ground and first excited state geometries were optimized by applying density functional theory (DFT) and time dependent DFT, respectively. The light has been shed on the frontier molecular orbitals (FMOs) and observed comprehensible intramolecular charge transfer (ICT) from the highest occupied molecular orbitals (HOMOs) to the lowest unoccupied molecular orbitals (LUMOs). The absorption, emission, ionization potentials (IP), electron affinities (EA), total and partial densities of states and structure-property relationship have been discussed. Finally, hole as well as electron reorganization energies, transfer integrals and intrinsic mobilities have been calculated then charge transport behavior of STMI was discussed, intensively.

Item Type:Article
Uncontrolled Keywords:Optical properties, Semiconductors, Transport properties
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:71782
Deposited By: Fazli Masari
Deposited On:15 Nov 2017 11:05
Last Modified:15 Nov 2017 11:05

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