Mohammed BOUACHRINE, Tayeb ABRAM, Rachid KACİMİ, Lahcen BEJJİT, Mohammed NASSİRİ BENNANİ

10465

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

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

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 λmax   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,

PDF

___

  • [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.
Turkish Computational and Theoretical Chemistry-Cover
  • ISSN: 2587-1722
  • Başlangıç: 2017
  • Yayıncı: Koray SAYIN
Arşiv
Sayıdaki Diğer Makaleler

QSAR Studies of amino-pyrimidine derivatives as Mycobacterium tuberculosis Protein Kinase B inhibitors

Saida KHAMOULI, Salah BELAIDI, Houmam BELAIDI, Lotfi BELKHIRI

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

Mohammed BOUACHRINE, Tayeb ABRAM, Rachid KACİMİ, Lahcen BEJJİT, Mohammed NASSİRİ BENNANİ

Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness

Zinet ZAİM, Tuba ALAGÖZ SAYIN, Koray SAYIN, Duran KARAKAŞ

Theoretical studies of structural, optic and electronic properties of polypyrrole (PPy) oligomer

Aslı KAYA

Radiative transition probabilities for 3p63d2 and 3p53d3 transitions in W54+

Gülay GÜNDAY KONAN, Leyla ÖZDEMİR

Formation of 3-buten-1-ol over metal encapsulated ZSM-5 from formaldehyde and propene: A Density Functional Theory study

Tamilmani SELVARAJ, Renganathan RAJALİNGAM, Viswanathan BALASUBRAMANİAN