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

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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.

Vinazene molecule and molecular crystalᅟ

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Authors and Affiliations

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

    Mazmira Mohamad, Rashid Ahmed & Amirudin Shaari

  2. School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, GA, 30332-0400, USA

    Souraya Goumri-Said

Authors
  1. Mazmira Mohamad
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  2. Rashid Ahmed
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  3. Amirudin Shaari
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  4. Souraya Goumri-Said
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Correspondence to Souraya Goumri-Said.

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Mohamad, M., Ahmed, R., Shaari, A. et al. First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications. J Mol Model 21, 27 (2015). https://doi.org/10.1007/s00894-015-2582-8

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  • DOI: https://doi.org/10.1007/s00894-015-2582-8

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