Funct. Mater. 2013; 20 (4): 504-509.
Electronic and photovoltaic properties of new materials based on imidazo[1,2-a]pyrazine. Computational investigations
[1]LASMAR, Faculte des Sciences, University Moulay Ismail Meknes, Marocco
[2]ESTM, University Moulay Ismail, Meknes, Morocco
[3]Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Morocco
A quantum chemical investigation has been performed to explore optical and electronic properties of a series of different compounds based π-conjugated molecular materials with fused rings, on imidazo[1,2-a]pyrazines. Different electron-donor side groups as side-chain substituents were introduced in molecular backbone to investigate their effects on the electronic structure. The HOMO and LUMO energy levels as well energy gap Eg of the studied compounds have been calculated and reported. The obtained data suggest that studied molecules are good candidates for organic solar cells.
1.H.Shirakawa, E.J.Louis, A.G.Macdiarmid et al., Chem.Soc., 16, 578 (1978); H.Shirakawa, Synthetic Metals, 125, 3 (2001). http://dx.doi.org/10.1016/S0379-6779(01)00507-0
2.W.Wu, Y.Liu, D.Zhu, Chem.Soc.Rev., 38, (2009); A.Facchetti, Rev.Chem.Mater., 23, 733 (2011). http://dx.doi.org/10.1021/cm102419z
3.J.Hou, M.Park, S.Zhang et al., Macromolecules, 41, 6012 (2008). http://dx.doi.org/10.1021/ma800820r
4.C.Li, M.Liu, N.G.Pschirer et al., Chem.Rev., 110, 6817 (2010). http://dx.doi.org/10.1021/cr100052z
5.C.Lee, W.Yang, R.G.Parr, Phys.Rev., 37, 785 (1988). http://dx.doi.org/10.1103/PhysRevB.37.785
6.A.D.Becke, Density.J.Chem.Phys., 98, 5648 (1993). http://dx.doi.org/10.1063/1.464913
7.M.J.Frisch, G.W.Trucks, H.B.Schlegel et al., Gaussian 09, Gaussian Inc., Wallingford, CT (2009).
8.M.Zerner, Reviews in Computational Chemistry, v.2, ed. by K.B.Lipkowitz and D.B.Boyd, VCH, New York (1991); S.Bouzakraoui, S.M.Bouzzine, M.Bouachrine et al., Sol.Cel., 90, 1393 (2006); S.Bouzakraoui, S.M.Bouzzine, M.Bouachrine, M.J.Hamidi, J.Mol.Struct.(Theochem), 725, 39 (2005); H.Zgou, S.M.Bouzzine, S.Bouzakraoui et al., Chinese Chemical Letters, 19, 123 (2008); S.M.Bouzzine, A.Makayssi, M.Hamidi, M.Bouachrine, J.Mol.Struct.(Theochem), 851, 254 (2008). http://dx.doi.org/10.1016/j.theochem.2007.11.023
9.H.Derouiche, V.Djara, Sol.Energy Mater.Sol.Cells, 91, 1163 (2007); L.Zhang, L.Zhang, H.Yan et al., Sol.Energy Mater.Sol.Cells, 92, 581 (2008). http://dx.doi.org/10.1016/j.solmat.2007.12.010
10.P.Morvillo, Solar Energy Mater. Solar Cells, 93, 1827 (2009). http://dx.doi.org/10.1016/j.solmat.2009.06.016
11.S.Bertho, I.Haeldermans, A.Swinnen et al., Energy Mater.Sol.Cells, 91, 385 (2007). http://dx.doi.org/10.1016/j.solmat.2006.10.008
12.S.Gunes, H.Neugebauer, N.S.Sariciftci, Chem.Rev., 107, 1324 (2007). http://dx.doi.org/10.1021/cr050149z
13.S.He-ping, D.Jian-xin, S.Li-wen et al., Spectrochimica Acta Part., 93, 19 (2012). http://dx.doi.org/10.1016/j.saa.2012.02.087
14S.Kato, T.Matsumoto, M.Shigeiwa et al., Chem.Eur.J., 12, 2303 (2006). http://dx.doi.org/10.1002/chem.200500921
15.A.Azazi, A.Mabrouk, K.Alimi, Comp. Theor. Chem., 978, 7 (2011). http://dx.doi.org/10.1016/j.comptc.2011.08.020