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

Mohamad, Mazmira and Ahmed, Rashid and Shaari, Amirudin and Goumri-Said, Souraya (2015) First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications. Journal of Molecular Modeling, 21 (1). pp. 1-7. ISSN 1610-2940

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Official URL: http://dx.doi.org/10.1007/s00894-015-2582-8

Abstract

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

Item Type:Article
Uncontrolled Keywords:optical spectra, organic photovoltaic, vinazene
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:55295
Deposited By: Fazli Masari
Deposited On:24 Aug 2016 11:34
Last Modified:15 Feb 2017 15:12

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