New Organic Materials Based on Thiophene for Photovoltaic Device: Theoretical investigation

Year 2018, Volume: 2 Issue: 2, 36 - 48, 15.12.2018

Mohammed Bouachrıne Tayeb Abram Rachid Kacimi Lahcen Bejjit Mohammed Nassiri Bennani

https://doi.org/10.33435/tcandtc.410314

Cited By: 3

Abstract

Theoretical study on the geometries,
electronic properties and absorption spectra of these five conjugated compounds
based on thiophene are studied by Density Functional Theory (DFT) method at
B3LYP level with 6-31G(d,p) basis set. 
The absorption properties were calculated starting at the optimized
structures are calculated using TD-B3LYP/6-31G(d,p) method. The HOMO, LUMO, Gap
energy, Voc , ionization potentials
(IP)/electron affinities (EA) and λ_max   of these
compounds have been calculated and reported in this paper. The objective of
this study; is to evidence the relationship between chemical structure of these
organic materials and their properties optoelectronic and
photovoltaic of ways has conceive
thereafter the compounds with effective character for solar cells. 

 

Keywords

Electronic properties, thiophene, DFT, organic materials, solar cells

References

• [1]. R. N. Marks; J. J. M. Halls; D. D. D. C. Bradley; R. H. Frield; A. B. Holmes, J. Phys. Condens. Matter,1994, 6, 1379; G. Yu; C. Zhang, A. J. Heeger, Appl. Phys. Lett. 1994,64, 1540 .
• [2]. G. Chidichimo; L. Fillippelli, International Journal of Photoenergy, 2010, ID 123534,11.
• [3]. M. Bouachrine ; S. M. Bouzzine ; M. Hamidi ; J-P. Lére-Porte ; F. Serein-Spirau ; J. M. Sotiropoulos ; K. J. Miqueu, Mater, Environ. Sci. 2010,1, 78-83.
• [4]. C. D. Dimitrakopoulos ; P.R.L. Malenfant, J. Advanced .Materials, 2002,14, 99-117.
• [5]. A. Kraft; A.C. Grimsdale; A.B. Holmes, J. Angew Chemie. 1998,37,402-428.
• [6]. M. M. Wienk; J. M. Kroon; W. J. H. Verhees et al, J. Angew. Chemie. International.Ed , 2003, 42,3371-3375.
• [7]. Y. Lei; Q. Niu; H. Mi; Y. Wang; I. Nurulla; W. Shi, J. Dyes and Pigments,2012, 96, 138-147. [8]. P. Morvillo; E. Bobeico, J. Solar Energy Materials & Solar Cells. 2008, 92,1192-1198.
• [9]. C. L. Chochos; S. A. Choulis, J. Progress in Polymer Science, 2008, 36,1326-1414.
• [10]. K.Dguigui,M.Mbarki,M.Elhallaoui,M.Elasri,M.Bouachrine,J,Mater.Environ .Sci. 2010,1(3),175-182.
• [11]. J.A. Mikroyannidis; D.V. Tsagkournos; P. Balraju; G.D. Sharma, Journal of Power Sources. 2011,196, 4152.
• [12]. R. Ditchfield,; W.J. Hehre; J.A. Pople, J. Chem. Phys. 1971, 54, 76.
• [13]. P.C. Hariharan; J.A. Pople. Mol. Phys. 1974, 27, 209.
• [14]. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, et al., Gaussian 09, Revision B.01, Gaussian, Inc., Wallingford, CT, 2009.
• [15]. J.L. Brédas; R. ilbey; D.S.S. Boudreaux; R.R. Chance, J. Am Chem. Soc., 1983,105,6555.
• [16]. W. Hehre; R. Ditchfield; J. Pople, J. Chem. Phys., 1972, 56,2257.
• [17]. M. Bouachrine; A. Echchary; S.M, Bouzzine; M. Amine; M. Hamidi; A. Amine; T. Zair, Phys. Chem. News. 2011,58, 61-66
• [18]. Y.Ait aicha; S.M.Bouzzine; Z.M. Fahim; T.ZAIR,M.Bouachrine; M.Hamidi , Computational and Theoretical Chemistry, 2014,1036,22–30.
• [19]. F.C. Grozema; L.P.Candeias; M. Swart; P. Van Duijnen; J. Wildemen; G. J. Hadzianon, J. Chem. Phys. 2002,117,11366-11378.
• [20]. J. L. Bredas; R. Silbey; D. S. Boudreaux; R. R. Chance, J. Chem. Soc., 1983, 105: 6555
• [21]. L. Yang; J. Feng; A. Ren, Polymer, 2005, 46: 10970.
• [22]. L.Yang, J.K. Feng, A.M. Ren, J.Z. Sun, Polymer, 2006,47,1397–1404
• [23]. A.Irfan, A.G. Al-Sehemi, M.S. Al-Assiri, Journal of FluorineChemistry, 2014,157,52-57
• [24]. C.J. Brabec; S.N. Saricifitci, J. Monatshefte Fur Chemie. 2001,132,421-431.
• [25]. Fan Zhang,Dongqing Wu,Youyong Xu and Xinliang Feng, J. Mater. Chem., 2011, 21, 17590.
• [26]. T.Abram, H. Zgou, L. Bejjit, M. Hamidi, M. Bouachrine, International Journal of Advanced Research in Computer Science and Software Engineering., 2014,4,742-750.
• [27]. L. Zhang, Q. Zhang, H. Ren, H. Yan, J. Zhang, H.Zhang, J. Gu, J. Sol. Energ. Materials & Sol. Cells, 2007,92,581
• [28]. P. Morvillo, J. Solar Energy Materials & Solar Cells, 2009, 93,1827–1832.
• [29]. A. Gadisa; M. Svensson; M.R. Andersson; O. Inganas, Appl. Phys. Lett. 2004,84, 1609; M.C. Scharber; D. Mühlbacher; M. Koppe; P. Denk; C. Waldauf; A. Heeger, J, Adv. Mater. 2006,18,789.
• [30]. S. Gunes, H. Neugebauer, N. S. Sariciftci, J. Chem. Rev , 2006, 107, 1324-1338.
• [31]. A. Mabrouk, A. Azazi, K. Alimi, Polym. Eng. Sci. 2013,53,1040.
• [32]. M.C. Scharber, D. Mühlbacher, M. Koppe, P. Denk, C. Waldauf, A.J. Heeger C.J. Barbec, Adv. Mater. 2006,18,789.
• [33]. A. Gadisa, M. Svensson, M.R. Andersson, O. Inganas, Appl. Phys. Lett. 2004,84,1609.
• [34]. X. Peng, W. Shen, X. Liu, Y. Zhang, M. Li, J. Phys. Org. Chem. 2014,27,99.
• [35]. M. C. Scharber; D. Mühlbacher; M. Koppe; P. Denk; C. Waldauf; A. J. Heeger; C. J. Brabec, Adv. Mater. 2006, 18, 789–794.