caa a22 4500 605513511 CHVBK 20210128100700.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00894-015-2582-8 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2582-8 First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications [Elektronische Daten] [Mazmira Mohamad, Rashid Ahmed, Amirudin Shaari, Souraya Goumri-Said] 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. Graphical Abstract Vinazene molecule and molecular crystalᅟ Springer-Verlag Berlin Heidelberg, 2015 DFT nationallicence HOMO-LUMO nationallicence Optical spectra nationallicence Organic photovoltaic nationallicence Vinazene nationallicence Mohamad Mazmira Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, 81310, Skudai, Johor, Malaysia aut Ahmed Rashid Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, 81310, Skudai, Johor, Malaysia aut Shaari Amirudin Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, 81310, Skudai, Johor, Malaysia aut Goumri-Said Souraya School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, 30332-0400, Atlanta, GA, USA aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-7 1610-2940 21:2<1 2015 21 894 https://doi.org/10.1007/s00894-015-2582-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2582-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Mohamad Mazmira Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, 81310, Skudai, Johor, Malaysia aut NATIONALLICENCE 700 1- Ahmed Rashid Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, 81310, Skudai, Johor, Malaysia aut NATIONALLICENCE 700 1- Shaari Amirudin Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, 81310, Skudai, Johor, Malaysia aut NATIONALLICENCE 700 1- Goumri-Said Souraya School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, 30332-0400, Atlanta, GA, USA aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-7 1610-2940 21:2<1 2015 21 894