Publications by authors named "Amirudin Shaari"

2 Publications

  • Page 1 of 1

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

Chem Cent J 2017 Dec 2;11(1):125. Epub 2017 Dec 2.

College of Science, Physics Department, Alfaisal University, P.O. Box 50927, Riyadh, 11533, Saudi Arabia.

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.
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http://dx.doi.org/10.1186/s13065-017-0352-7DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5712299PMC
December 2017

First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications.

J Mol Model 2015 Feb 29;21(2):27. Epub 2015 Jan 29.

Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, Skudai, 81310, Johor, Malaysia.

Escalating demand for sustainable energy resources, because of the rapid exhaustion of conventional energy resources as well as to maintain the environmental level of carbon dioxide (CO2) to avoid its adverse effect on the climate, has led to the exploitation of photovoltaic technology manifold more than ever. In this regard organic materials have attracted great attention on account of demonstrating their potential to harvest solar energy at an affordable rate for photovoltaic technology. 2-vinyl-4,5-dicyanoimidazole (vinazene) is considered as a suitable material over the fullerenes for photovoltaic applications because of its particular chemical and physical nature. In the present study, DFT approaches are employed to provide an exposition of optoelectronic properties of vinazene molecule and molecular crystal. To gain insight into its properties, different forms of exchange correlation energy functional/potential such as LDA, GGA, BLYP, and BL3YP are used. Calculated electronic structure of vinazene molecule has been displayed via HOMO-LUMO isosurfaces, whereas electronic structure of the vinazene molecular crystal, via electronic band structure, is presented. The calculated electronic and optical properties were analyzed and compared as well. Our results endorse vinazene as a suitable material for organic photovoltaic applications.
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http://dx.doi.org/10.1007/s00894-015-2582-8DOI Listing
February 2015
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