1 Rafique S., Abdullah S. M., Sulaiman K., and Iwamoto M. (2018) Fundamentals of bulk heterojunction organic solar cells: An overview of stability/degradation issues and strategies for improvement. Renewable and Sustainable Energy Reviews, 84 (December 2017), 43-53.
2 Wu W., Liu Y., and Zhu D. (2010) Π-conjugated molecules with fused rings for organic field-effect transistors: Design, synthesis and applications. Chemical Society Reviews, 39 (5), 1489-1502.
3 Derouiche H., and Djara V. (2007) Impact of the energy difference in lumo and homo of the bulk heterojunctions components on the efficiency of organic solar cells. Solar Energy Materials and Solar Cells, 91 (13), 1163-1167.
4 Bourass M., Touimi Benjelloun A., Benzakour M., Mcharfi M., Jhilal F., Serein-Spirau F., Marc Sotiropoulos J., and Bouachrine M. (2017) Dft/td-dft characterization of conjugational electronic structures and spectral properties of materials based on thieno[3,2-b][1]benzothiophene for organic photovoltaic and solar cell applications. Journal of Saudi Chemical Society, 21 (5), 563-574.
5 Raftani M., Abram T., Kacimi R., Bennani M. N., and Bouachrine M. (2020) Organic compounds based on pyrrole and terphenyl for organic light-emitting diodes ( oled ) applications : Design and electro-optical properties. Journal of Materials and Environmental Sciences, 11 (4), 933-946.
6 Chen H., Cui Q., Yu G., Guo Y., Huang J., Zhu M., Guo X., and Liu Y. (2011) Synthesis and characterization of novel semiconductors based on thieno[3,2- b ][1]benzothiophene cores and their applications in the organic thin-film transistors. Journal of Physical Chemistry C, 115 (48), 23984-23991.
7 Azrain M. R., Mansor M. R., Omar G., Fadzullah S. H. S. M., Esa S. R., Lim L. M., Sivakumar D., and Nordin M. N. A. (2019) Effect of high thermal stress on the organic light emitting diodes (oleds) performances. Synthetic Metals, 247, 191-201.
8 Ebata H., Miyazaki E., Yamamoto T., and Takimiya K. (2007) Synthesis, properties, and structures of benzo[1,2-b:4,5-b′]bis[b] benzothiophene and benzo[1,2-b:4,5-b′]bis[b]benzoselenophene. Organic Letters, 9 (22), 4499-4502.
9 Grozema F. C., Candeias L. P., Swart M., Van Duijnen P. T., Wildeman J., Hadziioanou G., Siebbeles L. D. A., and Warman J. M. (2002) Theoretical and experimental studies of the opto-electronic properties of positively charged oligo(phenylene vinylene)s: Effects of chain length and alkoxy substitution. Journal of Chemical Physics, 117 (24), 11366-11378.
10 Hasnaoui K., Zgou H., Hamidi M., and Bouachrine M. (2008) New materials based on carbazole for optoelectronic device applications: Theoretical investigation. Chinese Chemical Letters, 19 (4), 488-492.
11 Krebs F. C., Jørgensen M., Norrman K., Hagemann O., Alstrup J., Nielsen T. D., Fyenbo J., Larsen K., and Kristensen J. (2009) A complete process for production of flexible large area polymer solar cells entirely using screen printing-first public demonstration. Solar Energy Materials and Solar Cells, 93 (4), 422-441.
12 Tanguy L., Malhotra P., Singh S. P., Brisard G., Sharma G. D., and Harvey P. D. (2019) A 9.16% power conversion efficiency organic solar cell with a porphyrin conjugated polymer using a nonfullerene acceptor. ACS Applied Materials and Interfaces, 11 (31), 28078-28087.
13 Huang X., Hu M., Zhao X., Li C., Yuan Z., Liu X., Cai C., Zhang Y., Hu Y., and Chen Y. (2019) Subphthalocyanine triimides: Solution processable bowl-shaped acceptors for bulk heterojunction solar cells. Organic Letters, 21 (9), 3382-3386.
14 Wang H., He Y., Li Y., and Su H. (2012) Photophysical and electronic properties of five pcbm-like c 60 derivatives: Spectral and quantum chemical view. Journal of Physical Chemistry A, 116 (1), 255-262.
15 Morvillo P. (2009) Higher fullerenes as electron acceptors for polymer solar cells: A quantum chemical study. Solar Energy Materials and Solar Cells, 93 (10), 1827-1832.
16 Lee K., Cho S., Sung H. P., Heeger A. J., Lee C. W., and Lee S. H. (2006) Metallic transport in polyaniline. Nature, 441 (1), 65-68.
17 Zhang F., Halverson P. A., Lunt B., and Linford M. R. (2006) Wet spinning of pre-doped polyaniline into an aqueous solution of a polyelectrolyte. Synthetic Metals, 156 (14-15), 932-937.
18 Song H. K., and Palmore G. T. R. (2006) Redox-active polypyrrole: Toward polymer-based batteries. Advanced Materials, 18 (13), 1764-1768.
19 Nguyen V. C., and Potje-Kamloth K. (1999) Electrical and chemical sensing properties of doped polypyrrole/gold schottky barrier diodes. Thin Solid Films, 338 (1-2), 142-148.
20 Witwicki M., and Jezierska J. (2010) Protic and aprotic solvent effect on molecular properties and g-tensors of o-semiquinones with various aromacity and heteroatoms: A dft study. Chemical Physics Letters, 493 (4-6), 364-370.
21 Raftani M., Abram T., Azaid A., Kacimi R., Bennani M. N., and Bouachrine M. (2021) Theoretical design of new organic compounds based on diketopyrrolopyrrole and phenyl for organic bulk heterojunction solar cell applications: Dft and td-dft study. Materials Today: Proceedings.
22 Becke A. D. (1993) A new mixing of hartree-fock and local density-functional theories. The Journal of Chemical Physics, 98 (2), 1372-1377.
23 Vessally E., Siadati S. A., Hosseinian A., and Edjlali L. (2017) Selective sensing of ozone and the chemically active gaseous species of the troposphere by using the c20 fullerene and graphene segment. Talanta, 162 (October 2016), 505-510.
24 Siadati S. A., Amini-Fazl M. S., and Babanezhad E. (2016) The possibility of sensing and inactivating the hazardous air pollutant species via adsorption and their [2 + 3] cycloaddition reactions with c20 fullerene. Sensors and Actuators, B: Chemical, 237, 591-596.
25 Wong M. W., Gill P. M. W., Nobes R. H., and Radom L. (1988) 6-311g(mc)(d,p): A second-row analogue of the 6-311g(d,p) basis set. Calculated heats of formation for second-row hydrides. Journal of Physical Chemistry, 92 (17), 4875-4880.
26 Siadati S. A., Vessally E., Hosseinian A., and Edjlali L. (2016) Possibility of sensing, adsorbing, and destructing the tabun-2d-skeletal (tabun nerve agent) by c20 fullerene and its boron and nitrogen doped derivatives. Synthetic Metals, 220, 606-611.
27 S.A. Siadati S. R. (2018) Switching behavior of an actuator containing germanium, silicon-decorated and normal c20 fullerene. Chemical Review and Letters, 1, 77-81.
28 Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Scalmani G., Barone V., Mennucci B., Petersson G. A., Nakatsuji H., Caricato M., Li X., Hratchian H. P., Izmaylov A. F., Bloino J., Zheng G., Sonnenberg J. L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery Jr J. A., Peralta J. E., Ogliaro F., Bearpark M., Heyd J. J., Brothers E., Kudin K. N., Staroverov V. N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J. C., Iyengar S. S., Tomasi J., Cossi M., Rega N., Millam J. M., Klene M., Knox J. E., Cross J. B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R. E., Yazyev O., Austin A. J., Cammi R., Pomelli C., Ochterski J. W., Martin R. L., Morokuma K., Zakrzewski V. G., Voth G. A., Salvador P., Dannenberg J. J., Dapprich S., Daniels A. D., Farkas Ö., Foresman J. B., Ortiz J. V., Cioslowski J., and Fox D. J. (2009) Gaussian 09, rev. A.02.
29 Pakravan P., and Siadati S. A. (2017) The possibility of using c20 fullerene and graphene as semiconductor segments for detection, and destruction of cyanogen-chloride chemical agent. Journal of Molecular Graphics and Modelling, 75 (2017), 80-84.
30 Noel M. O’boyle A. L. T., and Karol M L. (2012) Software news and updates gabedit — a graphical user interface for computational chemistry softwares. Journal of computational chemistry, 32, 174-182.
31 L.Yan, Y.Lu, and X.Li (2016) A density functional theory protocol for the calculation of redox potentials of copper complexes complexes. Electronic Supplementary Material, 18, 5529-5536.
32 De Athayde-Filho P. F., Miller J., Simas A. M., Lira B. F, De Souza Luis J. A., and Zuckerman-Schpector A. J. (2003) Synthesis, characterization and crystallographic studies of three 2-aryl-3-methyl-4-aryl-1,3-thiazolium-5-thiolates. Synthesis, 5, 685-690.
33 Bourass M., Benjelloun A. T., Benzakour M., Mcharfi M., and Hamidi M. B. S., And Bouachrine M. (2016) Dft and td-dft calculation of new thienopyrazine-based small molecules for organic solar cells. Chemistry Central Journal, 10 (1), 1-11.
34 Boussaidi S., Zgou H., Eddiouane A., and Chaib H. (2015) New π -conjugated oligomers containing thiophene and phenylene rings with low band-gap for solar cell applications : A dft study. 5 (3), 1-9.
35 Zade S. S., Zamoshchik N., and Bendikov M. (2011) From short conjugated oligomers to conjugated polymers. Lessons from studies on long conjugated oligomers. Accounts of Chemical Research, 44 (1), 14-24.
36 Yang L., Feng J. K., and Ren A. M. (2005) Theoretical studies on the electronic and optical properties of two thiophene-fluorene based π-conjugated copolymers. Polymer, 46 (24), 10970-10981.
37 Shao S., Shi J., Murtaza I., Xu P., He Y., Ghosh S., Zhu X., Perepichka I. F., and Meng H. (2017) Exploring the electrochromic properties of poly(thieno[3,2-: B] thiophene)s decorated with electron-deficient side groups. Polymer Chemistry, 8 (4), 769-784.
38 Raftani M., Abram T., Bennani M. N., and Bouachrine M. (2020) Theoretical study of new conjugated compounds with a low bandgap for bulk heterojunction solar cells: Dft and td-dft study. Results in Chemistry, 1, 138277-138277.
39 Amine M., Hamidi M., Bouzzine S. M., Amine A., and Bouachrine M. (2012) A quantum chemical study on structural and electronic properties of new π-conjugated polymer named poly(4-methylthioazole-2,5-diyl). Advanced Materials Letters, 3 (1), 15-20.
40 Abram T., Zgou H., Bejjit L., Hamidi M., and Bouachrine M (2014) Design of new small molecules based on thiophene and oxathiazole for bulk heterojunction solar cells : A computational study. IJARCSSE, 4 (3), 742-750.
41 Liu S. (2005) Dynamic behavior of chemical reactivity indices in density functional theory: A bohn-oppenheimer quantum molecular dynamics study. Journal of Chemical Sciences, 117 (5), 477-483.
42 Parr R. G., Donnelly R. A., Levy M., and Palke W. E. (2003) Electronegativity: The density functional viewpoint. The Journal of Chemical Physics, 68 (8), 3801-3807.
43 Pearson R. G. (1963) Hard and soft acids and bases. Journal of the American Chemical Society, 85 (22), 3533-3539.
44 Parr R. G., and Pearson R. G. (1983) Absolute hardness: Companion parameter to absolute electronegativity. Journal of the American Chemical Society, 105 (26), 7512-7516.
45 Parr R. G., Szentpály L. V., and Liu S. (1999) Electrophilicity index. Journal of the American Chemical Society, 121 (9), 1922-1924.
46 Bedda T., Benharref A., and Elabdellaoui H. E. (2014) Theoretical study by d.F.T of region and stereo-selectivity of. International Journal of Innovation and Applied Studies, 8 (2), 720-727.
47 Chattaraj P. K., and Maiti B. (2003) Hsab principle applied to the time evolution of chemical reactions. Journal of the American Chemical Society, 125 (9), 2705-2710.
48 Street R. A. (2011) Localized state distribution and its effect on recombination in organic solar cells. Physical Review B - Condensed Matter and Materials Physics, 84 (7), 075208-075208.
49 Shakila G., Saleem H., and Sundaraganesan N. (2017) Ft-ir , ft-raman , nmr and u-v spectral investigation : Computation of vibrational frequency , chemical shifts and electronic structure calculations of 1-bromo-4-nitrobenzene. World Scientific News, 61 (2), 150-185.
50 Boukhssas S., Aouine Y., Alami A., El Hallaoui A., Tijani N., Yamni K., Zouihri H., Mrani D., and Lachkar. M. (2018) Hirshfeld surface analysis and dft calculations of 1-phenyl-n(benzomethyl)-n-({1-[(2-benzo-4-methyl-4,5-dihydro-1,3-oxazol-4yl)methyl]-1h-1,2,3-triazol-4-yl}methyl)methanamine.
51 Saranya M., Ayyappan S., Nithya R., Sangeetha R. K., and Gokila A. (2018) Molecular structure, nbo and homo-lumo analysis of quercetin on single layer graphene by density functional theory. Digest Journal of Nanomaterials and Biostructures, 13 (1), 97-105.
52 Scrocco E., and Tomasi J. (1978) Electronic molecular structure, reactivity and intermolecular forces: An euristic interpretation by means of electrostatic molecular potentials. Advances in Quantum Chemistry, 11, 115-193.
53 Barakat A., Al-Majid A. M., Soliman S. M., Mabkhot Y. N., Ali M., Ghabbour H. A., Fun H. K., and Wadood A. (2015) Structural and spectral investigations of the recently synthesized chalcone (e)-3-mesityl-1-(naphthalen-2-yl) prop-2-en-1-one, a potential chemotherapeutic agent. Chemistry Central Journal, 9 (1), 1-15.
54 Bourass M., Benjelloun A. T., Benzakour M., Mcharfi M., Jhilal F., Hamidi M., and Bouachrine M. (2017) The optoelectronic properties of organic materials based on triphenylamine that are relevant to organic solar photovoltaic cells. New Journal of Chemistry, 41, 13336-13346.
55 Bourass M., Touimi Benjelloun A., Benzakour M., Mcharfi M., Hamidi M., Bouzzine S. M., Serein-Spirau F., Jarrosson T., Lère-Porte J. P., Sotiropoulos J. M., and Bouachrine M. (2015) Theoretical studies by using the dft and td-dft of the effect of the bridge formed of thienopyrazine in solar cells. Journal of Materials and Environmental Science, 6 (6), 1542-1553.
56 Scharber M. C., Mühlbacher D., Koppe M. D. P., Waldauf C., Heeger A. J., and Brabec C. J. (2006) Design rules for donors in bulk-heterojunction solar cells—towards 10 % energy-conversion efficiency. Advanced Materials, 18 (6), 789-794.
57 Lorente S. G. (2015) Studies on organic solar cells based on small-molecules : Tetraphenyldibenzoperiflanthene and fullerene c 70.
58 Nayak P. K., Garcia-Belmonte G., Kahn A., Bisquert J., and Cahen D. (2012) Photovoltaic efficiency limits and material disorder. Energy and Environmental Science, 5 (3), 6022-6039.
59 Manor A., and Katz E. A. (2012) Open-circuit voltage of organic photovoltaics: Implications of the generalized einstein relation for disordered semiconductors. Solar Energy Materials and Solar Cells, 97, 132-138.
60 Credgington D., and Durrant J. R. (2012) Insights from transient optoelectronic analyses on the open-circuit voltage of organic solar cells. Journal of Physical Chemistry Letters, 3 (11), 1465-1478.
61 Shuttle C. G., O'regan B., Ballantyne A. M., Nelson J., Bradley D. D. C., De Mello J., and Durrant J. R. (2008) Experimental determination of the rate law for charge carrier decay in a polythiophene: Fullerene solar cell. Applied Physics Letters, 92 (9), 90-93.
62 Scharber M. C., and Sariciftci N. S. (2013) Efficiency of bulk-heterojunction organic solar cells. Progress in Polymer Science, 38 (12), 1929-1940.
63 Sadiki Y. A., Bouzzine S. M., Bejjit L., Hamidi M., and Bouachrine M. (2014) Design and photovoltaic properties of new molecules based bithiophene for bulk heterojunction solar cells. Mor. J. Chem, 2 (1), 46-56.
64 Khan M. U., Khalid M., Ibrahim M., Braga A. A. C., Safdar M., Al-Saadi A. A., and Janjua M. R. S. A. (2018) First theoretical framework of triphenylamine-dicyanovinylene-based nonlinear optical dyes: Structural modification of π-linkers. Journal of Physical Chemistry C, 122 (7), 4009-4018.
65 Dessì A., Calamante M., Mordini A., Peruzzini M., Sinicropi A., Basosi R., Fabrizi De Biani F., Taddei M., Colonna D., Di Car A., Reginato G., and Zani L. (2014) Organic dyes with intense light absorption especially suitable for application in thin-layer dye-sensitized solar cells. Chemical Communications, 50 (90), 13952-13955.
66 Li M., Kou L., Diao L., Zhang Q., Li Z., Wu Q., Lu W., and Pan D. (2015) Theoretical study of acene-bridged dyes for dye-sensitized solar cells. Journal of Physical Chemistry A, 119 (13), 3299-3309.
67 Bourass M., Komiha N., Kabbaj O. K., Wazzan N., Chemek M., and Bouachrine M. (2019) The photophysical properties and electronic structures of bis [1] benzothieno[6,7-: D:6′,7′- d ′]benzo[1,2- b:4,5- b ′]dithiophene (bbtbdt) derivatives as hole-transporting materials for organic light-emitting diodes (oleds). New Journal of Chemistry, 43 (40), 15899-15909.
68 Rajamani T., and Muthu S. (2013) Electronic absorption, vibrational spectra, non-linear optical properties, nbo analysis and thermodynamic properties of 9-[(2-hydroxyethoxy) methyl] guanine molecule by density functional method. Solid State Sciences, 16, 90-101.
69 Zhang R., Du B., Sun G., and Sun Y. (2010) Experimental and theoretical studies on o-, m- and p-chlorobenzylideneaminoantipyrines. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 75 (3), 1115-1124.