How to cite this paper
Amini, L., Karni, E., Oubenali, M., Ouafy, H., Mbarki, M & Ouadi, B. (2024). Predictive study, using density functional theory and time dependent functional theory, on the structure-property quantification of methylene blue and methyl red dyes for the application in organic solar cells.Current Chemistry Letters, 13(1), 187-198.
Refrences
1. Song D., Jiao H., and Te Fan C. (2015) Overview of the photovoltaic technology status and perspective in China. Renew. Sustain. Energy Rev., 48, 848-856. doi:10.1016/j.rser.2015.04.001
2 Zhang S., and He Y. (2013) Analysis on the development and policy of solar PV power in China. Renew. Sustain. Energy Rev., 21, 393-401. doi:10.1016/j.rser.2013.01.002
3 Mulligan C. J., Bilen C., Zhou X., Belcher W. J., and Dastoor P. C. (2015) Levelised cost of electricity for organic photovoltaics. Sol. Energy Mater Sol. Cells, 133, 26-31. doi:10.1016/j.solmat.2014.10.043
4 Etzold I. A., and Howard R. M. (2011) Ultrafast exciton dissociation followed by nongeminate charge recombination in PCDTBT: PCBM photovoltaic blends. J. Am. Chem. Soc., 133(24), 9469. doi:10.1021/ja201837e
5 Lee M. R., Eckert R. D., Forberich K., Dennler G., Brabec C. J., and Gaudiana R. A. (2009) Solar power wires based on organic photovoltaic materials. Scie., 324(5924), 232-235. doi:10.1126/science.1168539
6 Søndergaard R. R., Hösel M., and Krebs F. C. (2013) Roll‐to‐Roll fabrication of large area functional organic materials. J. Poly. Scie. Part B: Poly. Physi., 51(1), 16-34 doi:10.1002/polb.23192
7 Scharber M. C., Mühlbacher D., Koppe M., Denk 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. Adva. mate., 18(6), 789-794. doi:10.1002/adma.200501717
8 Capelle K. (2006) A bird's-eye view of density-functional theory. Braz. J. Phys., 36, 1318-1343. doi:10.1590/s0103-97332006000700035
9 Hotta S., and Lee, S. A. (1999) Various chemical modifications of oligothienyls and oligophenyls, Synth. meta., 101(1-3), 551-552. doi:10.1016/S0379-6779(98)00845-5
10 Scheidt W. R., and Ellison M. K. (1999) The synthetic and structural chemistry of heme derivatives with nitric oxide ligands. Acco. Chem. resea., 32(4), 350-359. doi:10.1021/ar9700116
11 Kalinowski J., Giro G., Cocchi M., Fattori V., and Di Marco P. (2000) Unusual disparity in electroluminescence and photoluminescence spectra of vacuum-evaporated films of 1, 1-bis ((di-4-tolylamino) phenyl) cyclohexane. Appli. Physi. Lett., 76(17), 2352-2354. doi:10.1063/1.126343
12 Schwendeman I., Hwang J., Welsh D. M., Tanner D. B., and Reynolds J. R. (2001) Combined visible and infrared electrochromism using dual polymer devices. Advan. Mater., 13(9), 634-637. doi:10.1002/1521-4095(200105)13:93.0.CO;2-3
13 Pei J., Yu, W. L., Huang W., and Heeger A. J. (2000) A novel series of efficient thiophene-based light-emitting conjugated polymers and application in polymer light-emitting diodes. Macromole, 33(7), 2462-2471. doi:10.1021/ma9914220
14 Yanagi H., and Okamoto S. (1997) Orientation-controlled organic electroluminescence of p-sexiphenyl films. Appli. Physi. Lett., 71(18), 2563-2565. doi:10.1063/1.119331
15 Sahdane T., Laghrabli A., Benallal R., Bougharraf H., Azize B., and Kabouchi B. (2016) Theoretical Study of The Optical and Photovoltaic Properties of Molecules Based on 1, 3-Diaza-Azulene by DFT Calculations. J. Chemi. Pharmace. Resea., 8(9), 130-135.
16 Spaeth C. S., Robison T., Fan J. D., and Bittner G. D. (2012) Cellular mechanisms of plasmalemmal sealing and axonal repair by polyethylene glycol and methylene blue. J. of neuroscie. resea., 90(5), 955-966. doi:10.1002/jnr.23022
17. Thompson M. J. (1984) Organic Thin Film Transistors for Large Area Electronics. J Vac Sci Technol B, 2(4), 827-834. doi:10.1116/1.582902
18 Mozer A.J., and Sariciftci N.S. (2006) Conjugated Polymer Photovoltaic Devices and Materials, C. R. Chim., 9 (5-6), 568-577. doi:10.1016/j.crci.2005.03.033
19 Galagan Y.J., Andriessen R., Rubingh E., Grossiord N., and Blom P. (2010) Toward fully printed Organic Photovoltaics: Processing and Stability. In Proc. LOPE-C, 88-91.
20. Kasbaji M., Mennani M., Grimi N., Oubenali M., Mbarki M., EL Zakhem H., and Moubarik A. (2023) Adsorption of cationic and anionic dyes onto coffee grounds cellulose/sodium alginate double-network hydrogel beads: Isotherm analysis and recyclability performance. Int J Biol Macromol., 239,124288. doi:10.1016/j.ijbiomac.2023.124288
21. Kasbaji M, Mennani M, Boussetta A, Grimi N., Barba J. F., Mbarki M., and Moubarik A. (2023). Bio-adsorption performances of methylene blue (MB) dye on terrestrial and marine natural fibers: Effect of physicochemical properties, kinetic models and thermodynamic parameters. Sep Sci Technol., 58(2), 221-240. doi:10.1080/01496395.2022.2104733
22 Sohrabnezhad S. H. (2011) Study of catalytic reduction and photodegradation of methylene blue by heterogeneous catalyst. Spectrochi. Act. Part A: Molec. Biomolec. Spectro., 81(1), 228-235. doi:10.1016/j.saa.2011.05.109
23 Fenn A. M., Skendelas J. P., Moussa D. N., Muccigrosso M. M., Popovich P. G., Lifshitz J., and Godbout J. P. (2015) Methylene blue attenuates traumatic brain injury-associated neuroinflammation and acute depressive-like behavior in mice. J. neurotra., 32(2), 127-138. doi: 10.1089/neu.2014.3514
24. Brokmeier H. M., Troy G., Seelhammer, T. G., Scott D. N., Danielle J. Gerberi D. J., Mara K. C., Erica D. Wittwer E. D., and Wieruszewski P. M. (2023) Hydroxocobalamin for Vasodilatory Hypotension in Shock: A Systematic Review With Meta-Analysis for Comparison to Methylene Blue. J. Cardiothorac. Vasc. Anesth., 000, 1-16. doi:10.1053/j.jvca.2023.04.006
25. Volke V., Wegener G., Vasar E., and Rosenberg R. (1999) Methylene blue inhibits hippocampal nitric oxide synthase activity in vivo. Brain Res., 826(2), 303-305. doi:10.1016/S0006-8993(99)01253-6
26 Zhang J. H., Liu Q., Chen Y. M., Liu Z. Q., and Xu C. W. (2012) Determination of acid dissociation constant of methyl red by multi-peaks Gaussian fitting method based on UV-visible absorption spectrum. Act. Physi.-Chim. Sini., 28(5), 1030-1036. doi:10.3866/PKU.WHXB201203025
27 Jasiński R., Miroslaw B., Demchuk O. M., Babyuk D., and Łapczuk-Krygier A. (2016) In the search for experimental and quantumchemical evidence for zwitterionic nature of (2E)-3-[4-(dimethylamino)phenyl]-2-nitroprop2-enenitrile – an extreme example of donor–π–acceptor push–pull molecule. Journal of Molecular Structure, 1108, 689-697. doi: 10.1016/j.molstruc.2015.12.056
28 Gadisa A., Svensson M., Andersson M. R., and Inganäs O. (2004) Correlation between oxidation potential and open-circuit voltage of composite solar cells based on blends of polythiophenes/fullerene derivative. Appl. Physi. Lett., 84(9), 1609-1611. doi:10.1063/1.1650878
29 Becke A. D. (1992) Density‐functional thermochemistry. I. The effect of the exchange‐only gradient correction. J. Chemi. physi., 96(3), 2155-2160. doi:10.1063/1.462066
30 Chen H., Yin Z., Ma Y., Cai D., and Zheng Q. (2023) Solution-processed polymer bilayer heterostructures as hole-transport layers for high-performance opaque and semitransparent organic solar cells. Mater Today Energy, 35,101322. doi:10.1016/j.mtener.2023.101322
31 Nunzi J.M. (2002) Organic Photovoltaic Materials and Devices. C. R. Phys., 3, 523-542. doi:10.1016/S1631-0705(02)01335-X
32 Ravi Kishore V. V. N., Aziz A., Narashiman K.L., Periazamy N., Meenakshi P. S., and Wategaonkar S. (2002) On the assignment of the absorption bands in the optical spectrum of Alq3. Synth. Met., 126 (2-3),199-205. doi:10.1016/S0379-6779(01)00553-7
33 Theander M., Yartsev A., Zigmantas D., Sundström V., Mammo W., Andersson M.R., and Inganäs O. (2000) Photoluminescence quenching at a polythiophene /C60 heterojunction. Phys. Rev. B, 61, 12957. doi:10.1103/PhysRevB.61.12957
34 Kroeze J. E., Savenije T. J., Vermeulen M. J. W., and Warman J. M. (2003) Contactless Determination of the Photoconductivity Action Spectrum, Exciton Diffusion Length, and Charge Separation Efficiency in Polythiophene-Sensitized TiO2 Bilayers. J. Phy. Chem. B, 107, 7696. doi:10.1021/jp0217738
35 Lemaur V., Steel M., Beljonne D., Brèdas J. L., and Cornil J. (2005) Photoinduced Charge Generation and Recombination Dynamics in Model Donor/Acceptor Pairs for Organic Solar Cell Applications: A Full Quantum-Chemical Treatment. J. Am. Chem. Soc., 127, 6077-6086. doi:10.1021/ja042390l
36 Şahin G., and Hakkı Alma M. (2019) Study of the static characteristic I-V and the electrical parameters corresponding to the shunt resistance Rsh and series resistance Rs per unit area of a solar cell with grain size. Chinese J Phys., 62:395-404. doi:10.1016/j.cjph.2019.09.034
37 Govert den Hartogh (1995) The limits of liberal neutrality. Philosophica, 56, 59-89.
38 Chattaraj P. K., Duley S., and Domingo L. R. (2012) Understanding local electrophilicity/nucleophilicity activation through a single reactivity difference index. Org. Biomol. Chem., 10, 2855-2661. doi: 10.1039/c2ob06943a
39 Scalmani G., Frisch M. J., Mennucci B., Tomasi J., Cammi R., and Barone V. (2006) Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model. J. Chem. physi., 124(9), 094107. doi:10.1063/1.2173258
40 Manolopoulos D. E., May J. C., and Down S. E. (1991) Theoretical studies of the fullerenes: C37 to C70. Chem. Phys. Lett., 181, 105-111. doi:10.1016/0009-2614(91)90340-F
41 Menke S. M., Ran N. A., Bazan G. C., and Friend R. H. (2018) Understanding Energy Loss in Organic Solar Cells: Toward a New Efficiency Regime. Joule.2, 1-11. doi:10.1016/j.joule.2017.09.020
42 Xiaodong H., Lunxiang Y., and Yanqin L. (2019) Design of Organic Small Molecules for Photovoltaic Application. Journal of Materials Chemistry C, 7(9), 2487-2521. doi:10.1039/c8tc06589f
43 Raftani M., Abram T., Saidi W., Bejjit L., Bennani N. M., and Bouachrine M. (2018) Design of new Organic Materials based on Polythiophene and Polyphenylene for Bulk Heterojunction Solar Cells. THAZES: Green and Applied Chemistry, 2(8), 92-102.
44 Bégué D., Guille E., Metz S., Arnaud, M. A., Santos Silva H., Seck M., Fayon P., Dagron-Lartigau C., Iratcabal P., and Hiorns R. C. (2016) Graphene-based acceptor molecules for organic photovoltaic cells: A predictive study identifying high modularity and morphological stability. RSC Adv., 6, 13653–13656. doi:10.1039/c5ra25531g
45 Proppe A. H., Walters G. W., Alsalloum A. Y., Zhumekenov A. A., Mosconi E., Kelley S. O., Angelis F. D., Adamska L., Umari P., Bakr O. M., and Sargent E. D. (2020) Transition Dipole Moments of n = 1, 2, and 3 Perovskite Quantum Wells from the Optical Stark Effect and Many-Body Perturbation Theory. J Phys Chem Lett., 11, 716-723. doi:10.1021/acs.jpclett.9b03349
46 El Ouafy H., EL Ouafy T., Oubenali M., EL Haimouti A., Gamouh A., and Mbarki M. (2021) Analysis of the Chemical Reactivity of Limonene by the Functional Density Theory Method Using Global Descriptors. J. Chemi. Heal. Ris., 11(2), 213-221. doi:10.22034/jchr.2021.1910282.1189
47 Suramitr S., Kerdcharoen T., Srikhirin T., and Hannongbua S. (2005) Electronic properties of alkoxy derivatives of poly(para-phenylenevinylene) , investigated by time-dependent density functional theory calculations. Synth Met., 155, 27-34. doi:10.1016/j.synthmet.2005.05.016
48 Lachheb H., Puzenat E., Houas A., Ksibi M., Elaloui E., Guillard C., and Herrmann J. (2002) Photocatalytic degradation of various types of dyes (Alizarin S, Crocein Orange G, Methyl Red, Congo Red, Methylene Blue) in water by UV-irradiated titania. Applied Catalysis B: Environmental, 39, 75–90. PII: S0926-3373(02)00078-4
49 Tafulo P. A. R, Queirós R. B., and González-Aguilar G. (2009) On the “concentration-driven” methylene blue dimerization. Spectrochimica, Acta, Part A, 73, 295-300, doi: 10.1016/j.saa.2009.02.033
50 El Tabl A. S., Zawam S., and Shawky Sarhan K. (2021) Innovating new methods for wastewater treatment in El-Dakhla Oasis in Upper Egypt from chemical and biological pollutants using modified down Flow Hanging Sponge (DHS) reactor in presence of new environmental friendly chelator. Egyptian Journal of Chemistry, 64(9), 4985-4994. doi: 10.21608/EJCHEM.2021.45960.2938
51 Elhady O. M., Mansour E. S., Elwassimy M. M., Zawam S. A., and Drar A. M. (2022) Synthesis and characterization of some new tebufenozide analogues and study their toxicological effect against spodoptera littoralis (Boisd.). Current Chemistry Letters, 11(1), 63-83. doi: 10.5267/j.ccl.2021.009.005
52 Abdel-Raheem S. A. A., Kamal El-Dean A. M., Abd ul-Malik M. A., Hassanien R., El-Sayed M. E. A., Abd-Ella A. A., Zawam S. A., and Tolba M. S. (2022) Synthesis of new distyrylpyridine analogues bearing amide substructure as effective insecticidal agents. Current Chemistry Letters, 11(1), 23-28. doi: 10.5267/j.ccl.2021.010.001
53 Elhady O. M., Mansour E. S. , Elwassimy M. M., Zawam S. A., Drar A. M., and Abdel-Raheem S. A. A. (2022) Selective synthesis, characterization, and toxicological activity screening of some furan compounds as pesticidal agents. Current Chemistry Letters, 11(3), 285-290. doi: 10.5267/j.ccl.2022.3.006
54 Drar A. M., Abdel-Raheem S. A. A., Moustafa A. H., and Hussein B. R. M. (2023) Studying the toxicity and structure-activity relationships of some synthesized polyfunctionalized pyrimidine compounds as potential insecticides. Current Chemistry Letters, 12(3), 499-508. doi: 10.5267/j.ccl.2023.3.006
55 Ahmed A. A., Mohamed S. K., and Abdel-Raheem S. A. A. (2022) Assessment of the technological quality characters and chemical composition for some Egyptian Faba bean germplasm. Current Chemistry Letters, 11(4), 359-370. doi: 10.5267/j.ccl.2022.6.001
56 Mohamed S. K., Mague J. T., Akkurt M., Alfayomy A. M., Abou Seri S. M., Abdel-Raheem S. A. A., and Abd Ul-Malik M. A. (2022) Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-chlorophenyl)-3-{[(4-chlorophenyl)formamido]imino}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate. Acta Crystallographica Section E: Crystallographic Communications, 78, 846-850. doi: 10.1107/S205698902200603X
2 Zhang S., and He Y. (2013) Analysis on the development and policy of solar PV power in China. Renew. Sustain. Energy Rev., 21, 393-401. doi:10.1016/j.rser.2013.01.002
3 Mulligan C. J., Bilen C., Zhou X., Belcher W. J., and Dastoor P. C. (2015) Levelised cost of electricity for organic photovoltaics. Sol. Energy Mater Sol. Cells, 133, 26-31. doi:10.1016/j.solmat.2014.10.043
4 Etzold I. A., and Howard R. M. (2011) Ultrafast exciton dissociation followed by nongeminate charge recombination in PCDTBT: PCBM photovoltaic blends. J. Am. Chem. Soc., 133(24), 9469. doi:10.1021/ja201837e
5 Lee M. R., Eckert R. D., Forberich K., Dennler G., Brabec C. J., and Gaudiana R. A. (2009) Solar power wires based on organic photovoltaic materials. Scie., 324(5924), 232-235. doi:10.1126/science.1168539
6 Søndergaard R. R., Hösel M., and Krebs F. C. (2013) Roll‐to‐Roll fabrication of large area functional organic materials. J. Poly. Scie. Part B: Poly. Physi., 51(1), 16-34 doi:10.1002/polb.23192
7 Scharber M. C., Mühlbacher D., Koppe M., Denk 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. Adva. mate., 18(6), 789-794. doi:10.1002/adma.200501717
8 Capelle K. (2006) A bird's-eye view of density-functional theory. Braz. J. Phys., 36, 1318-1343. doi:10.1590/s0103-97332006000700035
9 Hotta S., and Lee, S. A. (1999) Various chemical modifications of oligothienyls and oligophenyls, Synth. meta., 101(1-3), 551-552. doi:10.1016/S0379-6779(98)00845-5
10 Scheidt W. R., and Ellison M. K. (1999) The synthetic and structural chemistry of heme derivatives with nitric oxide ligands. Acco. Chem. resea., 32(4), 350-359. doi:10.1021/ar9700116
11 Kalinowski J., Giro G., Cocchi M., Fattori V., and Di Marco P. (2000) Unusual disparity in electroluminescence and photoluminescence spectra of vacuum-evaporated films of 1, 1-bis ((di-4-tolylamino) phenyl) cyclohexane. Appli. Physi. Lett., 76(17), 2352-2354. doi:10.1063/1.126343
12 Schwendeman I., Hwang J., Welsh D. M., Tanner D. B., and Reynolds J. R. (2001) Combined visible and infrared electrochromism using dual polymer devices. Advan. Mater., 13(9), 634-637. doi:10.1002/1521-4095(200105)13:93.0.CO;2-3
13 Pei J., Yu, W. L., Huang W., and Heeger A. J. (2000) A novel series of efficient thiophene-based light-emitting conjugated polymers and application in polymer light-emitting diodes. Macromole, 33(7), 2462-2471. doi:10.1021/ma9914220
14 Yanagi H., and Okamoto S. (1997) Orientation-controlled organic electroluminescence of p-sexiphenyl films. Appli. Physi. Lett., 71(18), 2563-2565. doi:10.1063/1.119331
15 Sahdane T., Laghrabli A., Benallal R., Bougharraf H., Azize B., and Kabouchi B. (2016) Theoretical Study of The Optical and Photovoltaic Properties of Molecules Based on 1, 3-Diaza-Azulene by DFT Calculations. J. Chemi. Pharmace. Resea., 8(9), 130-135.
16 Spaeth C. S., Robison T., Fan J. D., and Bittner G. D. (2012) Cellular mechanisms of plasmalemmal sealing and axonal repair by polyethylene glycol and methylene blue. J. of neuroscie. resea., 90(5), 955-966. doi:10.1002/jnr.23022
17. Thompson M. J. (1984) Organic Thin Film Transistors for Large Area Electronics. J Vac Sci Technol B, 2(4), 827-834. doi:10.1116/1.582902
18 Mozer A.J., and Sariciftci N.S. (2006) Conjugated Polymer Photovoltaic Devices and Materials, C. R. Chim., 9 (5-6), 568-577. doi:10.1016/j.crci.2005.03.033
19 Galagan Y.J., Andriessen R., Rubingh E., Grossiord N., and Blom P. (2010) Toward fully printed Organic Photovoltaics: Processing and Stability. In Proc. LOPE-C, 88-91.
20. Kasbaji M., Mennani M., Grimi N., Oubenali M., Mbarki M., EL Zakhem H., and Moubarik A. (2023) Adsorption of cationic and anionic dyes onto coffee grounds cellulose/sodium alginate double-network hydrogel beads: Isotherm analysis and recyclability performance. Int J Biol Macromol., 239,124288. doi:10.1016/j.ijbiomac.2023.124288
21. Kasbaji M, Mennani M, Boussetta A, Grimi N., Barba J. F., Mbarki M., and Moubarik A. (2023). Bio-adsorption performances of methylene blue (MB) dye on terrestrial and marine natural fibers: Effect of physicochemical properties, kinetic models and thermodynamic parameters. Sep Sci Technol., 58(2), 221-240. doi:10.1080/01496395.2022.2104733
22 Sohrabnezhad S. H. (2011) Study of catalytic reduction and photodegradation of methylene blue by heterogeneous catalyst. Spectrochi. Act. Part A: Molec. Biomolec. Spectro., 81(1), 228-235. doi:10.1016/j.saa.2011.05.109
23 Fenn A. M., Skendelas J. P., Moussa D. N., Muccigrosso M. M., Popovich P. G., Lifshitz J., and Godbout J. P. (2015) Methylene blue attenuates traumatic brain injury-associated neuroinflammation and acute depressive-like behavior in mice. J. neurotra., 32(2), 127-138. doi: 10.1089/neu.2014.3514
24. Brokmeier H. M., Troy G., Seelhammer, T. G., Scott D. N., Danielle J. Gerberi D. J., Mara K. C., Erica D. Wittwer E. D., and Wieruszewski P. M. (2023) Hydroxocobalamin for Vasodilatory Hypotension in Shock: A Systematic Review With Meta-Analysis for Comparison to Methylene Blue. J. Cardiothorac. Vasc. Anesth., 000, 1-16. doi:10.1053/j.jvca.2023.04.006
25. Volke V., Wegener G., Vasar E., and Rosenberg R. (1999) Methylene blue inhibits hippocampal nitric oxide synthase activity in vivo. Brain Res., 826(2), 303-305. doi:10.1016/S0006-8993(99)01253-6
26 Zhang J. H., Liu Q., Chen Y. M., Liu Z. Q., and Xu C. W. (2012) Determination of acid dissociation constant of methyl red by multi-peaks Gaussian fitting method based on UV-visible absorption spectrum. Act. Physi.-Chim. Sini., 28(5), 1030-1036. doi:10.3866/PKU.WHXB201203025
27 Jasiński R., Miroslaw B., Demchuk O. M., Babyuk D., and Łapczuk-Krygier A. (2016) In the search for experimental and quantumchemical evidence for zwitterionic nature of (2E)-3-[4-(dimethylamino)phenyl]-2-nitroprop2-enenitrile – an extreme example of donor–π–acceptor push–pull molecule. Journal of Molecular Structure, 1108, 689-697. doi: 10.1016/j.molstruc.2015.12.056
28 Gadisa A., Svensson M., Andersson M. R., and Inganäs O. (2004) Correlation between oxidation potential and open-circuit voltage of composite solar cells based on blends of polythiophenes/fullerene derivative. Appl. Physi. Lett., 84(9), 1609-1611. doi:10.1063/1.1650878
29 Becke A. D. (1992) Density‐functional thermochemistry. I. The effect of the exchange‐only gradient correction. J. Chemi. physi., 96(3), 2155-2160. doi:10.1063/1.462066
30 Chen H., Yin Z., Ma Y., Cai D., and Zheng Q. (2023) Solution-processed polymer bilayer heterostructures as hole-transport layers for high-performance opaque and semitransparent organic solar cells. Mater Today Energy, 35,101322. doi:10.1016/j.mtener.2023.101322
31 Nunzi J.M. (2002) Organic Photovoltaic Materials and Devices. C. R. Phys., 3, 523-542. doi:10.1016/S1631-0705(02)01335-X
32 Ravi Kishore V. V. N., Aziz A., Narashiman K.L., Periazamy N., Meenakshi P. S., and Wategaonkar S. (2002) On the assignment of the absorption bands in the optical spectrum of Alq3. Synth. Met., 126 (2-3),199-205. doi:10.1016/S0379-6779(01)00553-7
33 Theander M., Yartsev A., Zigmantas D., Sundström V., Mammo W., Andersson M.R., and Inganäs O. (2000) Photoluminescence quenching at a polythiophene /C60 heterojunction. Phys. Rev. B, 61, 12957. doi:10.1103/PhysRevB.61.12957
34 Kroeze J. E., Savenije T. J., Vermeulen M. J. W., and Warman J. M. (2003) Contactless Determination of the Photoconductivity Action Spectrum, Exciton Diffusion Length, and Charge Separation Efficiency in Polythiophene-Sensitized TiO2 Bilayers. J. Phy. Chem. B, 107, 7696. doi:10.1021/jp0217738
35 Lemaur V., Steel M., Beljonne D., Brèdas J. L., and Cornil J. (2005) Photoinduced Charge Generation and Recombination Dynamics in Model Donor/Acceptor Pairs for Organic Solar Cell Applications: A Full Quantum-Chemical Treatment. J. Am. Chem. Soc., 127, 6077-6086. doi:10.1021/ja042390l
36 Şahin G., and Hakkı Alma M. (2019) Study of the static characteristic I-V and the electrical parameters corresponding to the shunt resistance Rsh and series resistance Rs per unit area of a solar cell with grain size. Chinese J Phys., 62:395-404. doi:10.1016/j.cjph.2019.09.034
37 Govert den Hartogh (1995) The limits of liberal neutrality. Philosophica, 56, 59-89.
38 Chattaraj P. K., Duley S., and Domingo L. R. (2012) Understanding local electrophilicity/nucleophilicity activation through a single reactivity difference index. Org. Biomol. Chem., 10, 2855-2661. doi: 10.1039/c2ob06943a
39 Scalmani G., Frisch M. J., Mennucci B., Tomasi J., Cammi R., and Barone V. (2006) Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model. J. Chem. physi., 124(9), 094107. doi:10.1063/1.2173258
40 Manolopoulos D. E., May J. C., and Down S. E. (1991) Theoretical studies of the fullerenes: C37 to C70. Chem. Phys. Lett., 181, 105-111. doi:10.1016/0009-2614(91)90340-F
41 Menke S. M., Ran N. A., Bazan G. C., and Friend R. H. (2018) Understanding Energy Loss in Organic Solar Cells: Toward a New Efficiency Regime. Joule.2, 1-11. doi:10.1016/j.joule.2017.09.020
42 Xiaodong H., Lunxiang Y., and Yanqin L. (2019) Design of Organic Small Molecules for Photovoltaic Application. Journal of Materials Chemistry C, 7(9), 2487-2521. doi:10.1039/c8tc06589f
43 Raftani M., Abram T., Saidi W., Bejjit L., Bennani N. M., and Bouachrine M. (2018) Design of new Organic Materials based on Polythiophene and Polyphenylene for Bulk Heterojunction Solar Cells. THAZES: Green and Applied Chemistry, 2(8), 92-102.
44 Bégué D., Guille E., Metz S., Arnaud, M. A., Santos Silva H., Seck M., Fayon P., Dagron-Lartigau C., Iratcabal P., and Hiorns R. C. (2016) Graphene-based acceptor molecules for organic photovoltaic cells: A predictive study identifying high modularity and morphological stability. RSC Adv., 6, 13653–13656. doi:10.1039/c5ra25531g
45 Proppe A. H., Walters G. W., Alsalloum A. Y., Zhumekenov A. A., Mosconi E., Kelley S. O., Angelis F. D., Adamska L., Umari P., Bakr O. M., and Sargent E. D. (2020) Transition Dipole Moments of n = 1, 2, and 3 Perovskite Quantum Wells from the Optical Stark Effect and Many-Body Perturbation Theory. J Phys Chem Lett., 11, 716-723. doi:10.1021/acs.jpclett.9b03349
46 El Ouafy H., EL Ouafy T., Oubenali M., EL Haimouti A., Gamouh A., and Mbarki M. (2021) Analysis of the Chemical Reactivity of Limonene by the Functional Density Theory Method Using Global Descriptors. J. Chemi. Heal. Ris., 11(2), 213-221. doi:10.22034/jchr.2021.1910282.1189
47 Suramitr S., Kerdcharoen T., Srikhirin T., and Hannongbua S. (2005) Electronic properties of alkoxy derivatives of poly(para-phenylenevinylene) , investigated by time-dependent density functional theory calculations. Synth Met., 155, 27-34. doi:10.1016/j.synthmet.2005.05.016
48 Lachheb H., Puzenat E., Houas A., Ksibi M., Elaloui E., Guillard C., and Herrmann J. (2002) Photocatalytic degradation of various types of dyes (Alizarin S, Crocein Orange G, Methyl Red, Congo Red, Methylene Blue) in water by UV-irradiated titania. Applied Catalysis B: Environmental, 39, 75–90. PII: S0926-3373(02)00078-4
49 Tafulo P. A. R, Queirós R. B., and González-Aguilar G. (2009) On the “concentration-driven” methylene blue dimerization. Spectrochimica, Acta, Part A, 73, 295-300, doi: 10.1016/j.saa.2009.02.033
50 El Tabl A. S., Zawam S., and Shawky Sarhan K. (2021) Innovating new methods for wastewater treatment in El-Dakhla Oasis in Upper Egypt from chemical and biological pollutants using modified down Flow Hanging Sponge (DHS) reactor in presence of new environmental friendly chelator. Egyptian Journal of Chemistry, 64(9), 4985-4994. doi: 10.21608/EJCHEM.2021.45960.2938
51 Elhady O. M., Mansour E. S., Elwassimy M. M., Zawam S. A., and Drar A. M. (2022) Synthesis and characterization of some new tebufenozide analogues and study their toxicological effect against spodoptera littoralis (Boisd.). Current Chemistry Letters, 11(1), 63-83. doi: 10.5267/j.ccl.2021.009.005
52 Abdel-Raheem S. A. A., Kamal El-Dean A. M., Abd ul-Malik M. A., Hassanien R., El-Sayed M. E. A., Abd-Ella A. A., Zawam S. A., and Tolba M. S. (2022) Synthesis of new distyrylpyridine analogues bearing amide substructure as effective insecticidal agents. Current Chemistry Letters, 11(1), 23-28. doi: 10.5267/j.ccl.2021.010.001
53 Elhady O. M., Mansour E. S. , Elwassimy M. M., Zawam S. A., Drar A. M., and Abdel-Raheem S. A. A. (2022) Selective synthesis, characterization, and toxicological activity screening of some furan compounds as pesticidal agents. Current Chemistry Letters, 11(3), 285-290. doi: 10.5267/j.ccl.2022.3.006
54 Drar A. M., Abdel-Raheem S. A. A., Moustafa A. H., and Hussein B. R. M. (2023) Studying the toxicity and structure-activity relationships of some synthesized polyfunctionalized pyrimidine compounds as potential insecticides. Current Chemistry Letters, 12(3), 499-508. doi: 10.5267/j.ccl.2023.3.006
55 Ahmed A. A., Mohamed S. K., and Abdel-Raheem S. A. A. (2022) Assessment of the technological quality characters and chemical composition for some Egyptian Faba bean germplasm. Current Chemistry Letters, 11(4), 359-370. doi: 10.5267/j.ccl.2022.6.001
56 Mohamed S. K., Mague J. T., Akkurt M., Alfayomy A. M., Abou Seri S. M., Abdel-Raheem S. A. A., and Abd Ul-Malik M. A. (2022) Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-chlorophenyl)-3-{[(4-chlorophenyl)formamido]imino}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate. Acta Crystallographica Section E: Crystallographic Communications, 78, 846-850. doi: 10.1107/S205698902200603X