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Structure-dependent optoelectronic properties of perylene, di-indenoperylene (DIP) isolated molecule and DIP molecular crystal

Mohamad, M. and Ahmed, R. and Shaari, A. and Goumri Said, S. (2017) Structure-dependent optoelectronic properties of perylene, di-indenoperylene (DIP) isolated molecule and DIP molecular crystal. Chemistry Central Journal, 11 (1). ISSN 1752-153X

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Abstract

Theoretical simulations were designed by first principles approach of density functional theory to investigate the structural and optoelectronic properties of different structural classes of perylene; isolated perylene, diindeno[1,2,3-cd:1',2',3'-lm]perylene (DIP) molecule and DIP molecular crystal. The presence of molecular interactions in DIP crystal proved its structure-dependent behaviours. The herringbone molecular arrangement of DIP crystal has influenced the electronic properties by triggering the intermolecular interactions that reduced the energy gaps between HOMO and LUMO of the crystal. Strong hybridization resulting from dense charges population near zero Fermi energy has pushed valence band maxima in the density of states of all perylene structures to higher energies. Under small energy input, charges are transferred continuously as observed in the spectra of conductivity and dielectric. The existence of strong absorption intensities are consistent with the former works and supported by the obtained polarized reflectivity and loss spectra.

Item Type:Article
Uncontrolled Keywords:Theoretical simulations, optoelectronic properties
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:75904
Deposited By: Widya Wahid
Deposited On:30 May 2018 12:09
Last Modified:30 May 2018 12:09

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