1
How to cite this paper
APA: Chriyaa, M., Ouafy, H., Aamor, M., Iken, W., Halil, L., Naciri, S., Moudou, M & Ouafy, T. (2026). Optimization of donor units in push–pull thieno[3,2-b]thiophene-based organic dyes: A dft/td-dft study of nineteen candidates for enhanced photovoltaic performance. Current Chemistry Letters, 15(1), 117-132.
Chicago/Turabian: Chriyaa, M., Ouafy, H., Aamor, M., Iken, W., Halil, L., Naciri, S., Moudou, M & Ouafy, T. 2026. "Optimization of donor units in push–pull thieno[3,2-b]thiophene-based organic dyes: A dft/td-dft study of nineteen candidates for enhanced photovoltaic performance." Current Chemistry Letters 15, no. 1 (2026): 117-132.
AMA: Chriyaa, M., Ouafy, H., Aamor, M., Iken, W., Halil, L., Naciri, S., Moudou, M & Ouafy, T. Optimization of donor units in push–pull thieno[3,2-b]thiophene-based organic dyes: A dft/td-dft study of nineteen candidates for enhanced photovoltaic performance. Current Chemistry Letters. 2026;15(1):117-132.
References
1. Ramasamy S., Bhagavathiachari M., Suthanthiraraj S. A., and Pichai M. (2022) Mini review on the molecular engineering of photosensitizer: current status and prospects of metal-free/porphyrin frameworks at the interface of dye-sensitized solar cells. Dyes Pigments, 203, 110380.
2. Boutkbout Nait Moudou M., EL Ouafy H., Halil L., Aamor M., Naciri S., Chriyaa M.R., Iken W., and EL Ouafy T. (2025) Computational DFT study on donor and spacer substitution in arylamine-based push-pull molecules for enhanced photovoltaic performance. Phys. Chem. Res., 13 (2).
3. Halil L., EL Ouafy H., Boutkbout Nait Moudou M., Aamor M., Chriyaa M. R., Iken W., Naciri S., and EL Ouafy T. (2025) Study of the synthesis reactivity of flavonol derivatives using quantum calculation methods. Chem. Rev. Lett., 8 (2)
4. Hagfeldt A., Boschloo G., Sun L., Kloo L., and Pettersson H. (2010) Dye-sensitized solar cells. Chem. Rev., 110 (11), 6595–6663.
5. Yang J., Ganesan P., Teuscher J., Moehl T., Kim Y. J., Yi C., Comte P., Pei K., Holcombe T. W., Nazeeruddin M. K., Hua J., Zakeeruddin S. M., Tian H., and Grätzel M. (2014) Influence of the donor size in D–π–A organic dyes for dye-sensitized solar cells. J. Am. Chem. Soc., 136 (15), 5722–5730.
6. Sen A., Putra M. H., Biswas A. K., Behera A. K., and Groβ A. (2023) Insight on the choice of sensitizers/dyes for dye sensitized solar cells: a review. Dyes Pigments, 213, 111087.
7. Iken W., EL Ouafy H., Halil L., Naciri S., Boutkbout Nait Moudou M., Aamor M., Chriyaa M. R., and EL Ouafy T. (2025) Effect of gold slab layers relaxation on adsorption of alkanethiols on the (111) surface: a density functional theory study. J. Mol. Model., 31 (7), 182.
8. Iswarya S., Dharshini A., Scholastica Mary Vithiya B., and Augustine Arul Prasad T. (2025) Evolving smart homes to exploring space, dye-sensitized solar cells (DSSC) as a sustainable energy model for the future world—a review. Energy, 8, 100328.
9. Chriyaa M. R., El Ouafy H., Iken W., Naciri S., Boutkbout Nait Moudou M., Aamor M., Halil L., and El Ouafy T. (2025) Exploring the impact of spacers in novel indole-based D–π–D–A dyes for high-efficiency DSSCs: a DFT/TD-DFT study. Curr. Chem. Lett., 14 (3), 533–546.
10. Hagberg D. P., Edvinsson T., Marinado T., Boschloo G., Hagfeldt A., and Sun L. (2006) A novel organic chromophore for dye-sensitized nanostructured solar cells. Chem. Commun., (21), 2245.
11. Fernandes S. S. M., Mesquita I., Andrade L., Mendes A., Justino L. L. G., Burrows H. D., and Raposo M. M. M. (2017) Synthesis and characterization of push-pull bithiophene and thieno[3,2-b]thiophene derivatives bearing an ethyne linker as sensitizers for dye-sensitized solar cells. Org. Electron., 49, 194–205.
12. Sahu P. N., Vasarla A. D., Kumili R. K., and Sen A. (2024) Optimal donor groups for novel organic dye “3-(5-(4-(diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic acid” in the context of N-type dye-sensitized solar cells: a theoretical investigation. Comput. Theor. Chem., 1241, 114901.
13. Fadili D., Fahim Z. M. E., Alioui A., Bouzzine S. M., and Hamidi M. (2024) Enhancing optoelectronic properties of phosphonic acid based dyes via donor unit variation: a DFT/TD-DFT investigation. Mater. Today Commun., 38, 108126.
14. Ran X., Zhao C., Yin M., Li K., Yu X., and Jin L. (2025) Design and screening on D-A-π-A type sensitizers for dye-sensitized solar cells: effects of various donors on photovoltaic performances. Comput. Theor. Chem., 1245, 115101.
15. Roohi H., and Mohtamadifar N. (2022) The role of the donor group and electron-accepting substitutions inserted in π-linkers in tuning the optoelectronic properties of D–π–A dye-sensitized solar cells: a DFT/TDDFT study. RSC Adv., 12 (18), 11557–11573.
16. Nassar M. F., Abdulmalek E., Ismail M. F., and Ahmad S. A. A. (2024) Enhancing the performance of pyridyl carboxamide-N,N-dimethyl amino chalcone (PCC) as a dye sensitizer for dye-sensitized solar cells (DSSCs) through the incorporation of electron donor moieties. Int. J. Electrochem. Sci., 19 (9), 100715.
17. Behera A. K., Sahu P. N., Shukla R., and Sen A. (2024) Donor effect on the B ← N dative bond directed dye sensitized solar cell application. Comput. Theor. Chem., 1236, 114606.
18. Arslan B. S. (2024) Effect of electron donor groups on the performance of benzothiadiazole dyes with simple structures for dye-sensitized solar cells. J. Photochem. Photobiol. Chem., 449, 115392.
19. Lo C.-Y., Kumar D., Chou S.-H., Chen C.-H., Tsai C.-H., Liu S.-H., Chou P.-T., and Wong K.-T. (2016) Highly twisted dianchoring D–π–A sensitizers for efficient dye-sensitized solar cells. ACS Appl. Mater. Interfaces, 8 (41), 27832–27842
20. Aamor M., EL Ouafy H., Halil L., Boutkbout Nait Moudou M., Chriyaa M. R., Iken W., Naciri S., and EL Ouafy T. (2024) Spectroscopic analysis and theoretical comparison of the reactivity of 6-amino-3(R)benzophenone reactions with acetylacetone. Chem. Rev. Lett., 7 (10).
21. Preat J., Michaux C., Jacquemin D., and Perpète E. A. (2009) Enhanced efficiency of organic dye-sensitized solar cells: triphenylamine derivatives. J. Phys. Chem. C, 113 (38), 16821–16833.
22. Singh M., and Kanaparthi R. K. (2022) Theoretical exploration of 1,3-indanedione as electron acceptor-cum-anchoring group for designing sensitizers towards DSSC applications. Sol. Energy, 237, 456–469.
23. Liu D.-S., Ding W.-L., Zhu K.-L., Geng Z.-Y., Wang D.-M., and Zhao X.-L. (2014) The master factors influencing the efficiency of D–A–π–A configurated organic sensitizers in dye-sensitized solar cell via theoretically characterization: design and verification. Dyes Pigments, 105, 192–201.
24. Vaissier V., Barnes P., Kirkpatrick J., and Nelson J. (2013) Influence of polar medium on the reorganization energy of charge transfer between dyes in a dye sensitized film. Phys. Chem. Chem. Phys., 15 (13), 4804.
25. Boutkbout Nait Moudou M., EL Ouafy H., Halil L., Aamor M., Naciri S., Chriyaa M. R., Iken W., and EL Ouafy T. (2025) Exploring the role of π-spacers in six novel push-pull photovoltaic systems based on N-methylarylamine: a theoretical DFT investigation. Comput. Theor. Chem., 1244, 115023.
26. Iken W., EL Ouafy H., Aamor M., Halil L., Boutkbout Nait Moudou M., Naciri S., Chriyaa M. R., and EL Ouafy T. (2025) Theoretical study of 2D cancer drug nanocarriers based on calcium chloride. J. Mol. Model., 31 (5), 147.
27. Muhammad S., Xu H., Su Z., Fukuda K., Kishi R., Shigeta Y., and Nakano M. (2013) A new type of organic–inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach. Dalton Trans., 42 (42), 15053.
28. Atalay Y., Avcı D., and Başoğlu A. (2008) Linear and non-linear optical properties of some donor–acceptor oxadiazoles by ab initio Hartree-Fock calculations. Struct. Chem., 19 (2), 239–246.
29. Muhammad S., Al-Sehemi A. G., Su Z., Xu H., Irfan A., and Chaudhry A. R. (2017) First principles study for the key electronic, optical and nonlinear optical properties of novel donor-acceptor chalcones. J. Mol. Graph. Model., 72, 58–69.
30. Lee M.-J., Balanay M. P., and Kim D. H. (2012) Molecular design of distorted push–pull porphyrins for dye-sensitized solar cells. Theor. Chem. Acc., 131 (9), 1269.
31. 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. Mater. Today Proc., 45, 7334–7343.
32. Casanova D., Rotzinger F. P., and Grätzel M. (2010) Computational study of promising organic dyes for high-performance sensitized solar cells. J. Chem. Theory Comput., 6 (4), 1219–1227.
33. Khalid A., Khera R. A., Saeed A., Khalid M., Iqbal S., and Iqbal J. (2021) Designing benzothiadiazole based non-fullerene acceptors with high open circuit voltage and higher LUMO level to increase the efficiency of organic solar cells. Optik, 228, 166138.
34. Abubakari I. (2025) The 9H-carbazole based derivative dyes for dye-sensitized solar cells technology. Comput. Theor. Chem., 1248, 115165.
35. Dulo B., Phan K., Githaiga J., Raes K., and De Meester S. (2021) Natural quinone dyes: a review on structure, extraction techniques, analysis and application potential. Waste Biomass Valorization, 12 (12), 6339–6374.
36. Luan F., Xu X., Liu H., and Cordeiro M. N. D. S. (2013) Review of quantitative structure‐activity/property relationship studies of dyes: recent advances and perspectives. Color. Technol., 129 (3), 173–186.
37. Investigating a boron nitride plate for the formaldehyde adsorption: density functional theory calculations. (2022) Biointerface Res. Appl. Chem., 13 (4), 346.
38. Liu B., Zhu W., Zhang Q., Wu W., Xu M., Ning Z., Xie Y., and Tian H. (2009) Conveniently synthesized isophorone dyes for high efficiency dye-sensitized solar cells: tuning photovoltaic performance by structural modification of donor group in donor–π–acceptor system. Chem. Commun., (13), 1766.
39. Kannan P., P S., G V., Pm A., P V., Y S. M., S K., and Erkan S. (2021) Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran. In Review, December 3.
40. Periyasamy K., Sakthivel P., Vennila P., Anbarasan P. M., Venkatesh G., and Sheena Mary Y. (2021) Novel D-π-A phenothiazine and dibenzofuran organic dyes with simple structures for efficient dye-sensitized solar cells. J. Photochem. Photobiol. Chem., 413, 113269.
41. Zhang Z.-L., Zou L.-Y., Ren A.-M., Liu Y.-F., Feng J.-K., and Sun C.-C. (2013) Theoretical studies on the electronic structures and optical properties of star-shaped triazatruxene/heterofluorene co-polymers. Dyes Pigments, 96 (2), 349–363.
42. Souilah M., Hachi M., Fitri A., Benjelloun A. T., El Khattabi S., Benzakour M., Mcharfi M., and Zgou H. (2021) Coumarin-based D–π–A dyes for efficient DSSCs: DFT and TD-DFT study of the π-spacers influence on photovoltaic properties. Res. Chem. Intermed., 47 (2), 875–893.
43. Luque F. J., López J. M., and Orozco M. (2000) Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects.” Theor. Chem. Acc., 103 (3–4), 343–345.
44. Kolev T. M., Yancheva D. Y., Stamboliyska B. A., Dimitrov M. D., and Wortmann R. (2008) Nonlinear optical properties of pyridinium-betaines of squaric acid: experimental and theoretical study. Chem. Phys., 348 (1–3), 45–52.
45. Stankevych A., Vakhnin A., Andrienko D., Paterson L., Genoe J., Fishchuk I., Bässler H., Köhler A., and Kadashchuk A. (2021) Density of states of OLED host materials from thermally stimulated luminescence. Phys. Rev. Appl., 15 (4), 044050.
46. Shakil J. A., Saikat S. P., Bhattacharjee N., Hossain Md. R., Hossen M., Islam J., Khandaker M. U., Uddin J., and Chowdhury F. I. (2024) DFT/TD-DFT study of novel triphenylamine-based dyes with azo moieties and π-spacer variations for enhanced dye-sensitized solar cell performance. Chem. Phys. Impact, 9, 100725.
47. Saeed M. U., Iqbal J., Mehmood R. F., Akram S. J., El-Badry Y. A., Noor S., and Khera R. A. (2022) End-capped modification of Y-shaped dithienothiophen[3,2-b]-pyrrolobenzothiadiazole (TPBT) based non-fullerene acceptors for high performance organic solar cells by using DFT approach. Surf. Interfaces, 30, 101875.
48. Zhou Z., and Parr R. G. (1989) New measures of aromaticity: absolute hardness and relative hardness. J. Am. Chem. Soc., 111 (19), 7371–7379.
49. Wong K. M., Khan W., Shoaib M., Shah U., Khan S. H., and Murtaza G. (2018) Ab initio investigation of the structural, electronic and optical properties of the Li₂In₂XY₆ (X = Si, Ge; Y = S, Se) compounds. J. Electron. Mater., 47 (1), 566–576.
50. Ding W.-L., Wang D.-M., Geng Z.-Y., Zhao X.-L., and Xu W.-B. (2013) Density functional theory characterization and verification of high-performance indoline dyes with D–A–π–A architecture for dye-sensitized solar cells. Dyes Pigments, 98 (1), 125–135.
51. Azaid A., Raftani M., Alaqarbeh M., Kacimi R., Abram T., Khaddam Y., Nebbach D., Sbai A., Lakhlifi T., and Bouachrine M. (2022) New organic dye-sensitized solar cells based on the D–A–π–A structure for efficient DSSCs: DFT/TD-DFT investigations. RSC Adv., 12 (47), 30626–30638.
52. Ayare N. N., Sharma S., Sonigara K. K., Prasad J., Soni S. S., and Sekar N. (2020) Synthesis and computational study of coumarin thiophene-based D-π-A azo bridge colorants for DSSC and NLOphoric application. J. Photochem. Photobiol. Chem., 394, 112466.
53. Senge M. O., Fazekas M., Notaras E. G. A., Blau W. J., Zawadzka M., Locos O. B., and Ni Mhuircheartaigh E. M. (2007) Nonlinear optical properties of porphyrins. Adv. Mater., 19 (19), 2737–2774.
54. Balanay M. P., and Kim D. H. (2011) Optical properties of porphyrin analogues for solar cells: an NLO approach. Curr. Appl. Phys., 11 (1), 109–116.
55. Łapczuk-Krygier A., Baranowska K., Ponikiewski Ł., Matern E., and Pikies J. (2012) π-Indenyl substituted zirconium compounds containing terminal bonded phosphanylphosphido ligands [Ind₂Zr(Cl){(SiMe₃)P–P R₂-κP¹}]. Inorg. Chim. Acta, 387 (361–365).
56. Fryźlewicz A., Olszewska A., Zawadzińska K., Woliński P., Kula K., Kącka-Zych A., Łapczuk-Krygier A. & Jasiński R. (2022) On the mechanism of the synthesis of nitro-functionalised Δ²-pyrazolines via [3+2] cycloaddition reactions between α-EWG-activated nitroethenes and nitrylimine TAC systems. Organics, 3(1), 59-76.
2. Boutkbout Nait Moudou M., EL Ouafy H., Halil L., Aamor M., Naciri S., Chriyaa M.R., Iken W., and EL Ouafy T. (2025) Computational DFT study on donor and spacer substitution in arylamine-based push-pull molecules for enhanced photovoltaic performance. Phys. Chem. Res., 13 (2).
3. Halil L., EL Ouafy H., Boutkbout Nait Moudou M., Aamor M., Chriyaa M. R., Iken W., Naciri S., and EL Ouafy T. (2025) Study of the synthesis reactivity of flavonol derivatives using quantum calculation methods. Chem. Rev. Lett., 8 (2)
4. Hagfeldt A., Boschloo G., Sun L., Kloo L., and Pettersson H. (2010) Dye-sensitized solar cells. Chem. Rev., 110 (11), 6595–6663.
5. Yang J., Ganesan P., Teuscher J., Moehl T., Kim Y. J., Yi C., Comte P., Pei K., Holcombe T. W., Nazeeruddin M. K., Hua J., Zakeeruddin S. M., Tian H., and Grätzel M. (2014) Influence of the donor size in D–π–A organic dyes for dye-sensitized solar cells. J. Am. Chem. Soc., 136 (15), 5722–5730.
6. Sen A., Putra M. H., Biswas A. K., Behera A. K., and Groβ A. (2023) Insight on the choice of sensitizers/dyes for dye sensitized solar cells: a review. Dyes Pigments, 213, 111087.
7. Iken W., EL Ouafy H., Halil L., Naciri S., Boutkbout Nait Moudou M., Aamor M., Chriyaa M. R., and EL Ouafy T. (2025) Effect of gold slab layers relaxation on adsorption of alkanethiols on the (111) surface: a density functional theory study. J. Mol. Model., 31 (7), 182.
8. Iswarya S., Dharshini A., Scholastica Mary Vithiya B., and Augustine Arul Prasad T. (2025) Evolving smart homes to exploring space, dye-sensitized solar cells (DSSC) as a sustainable energy model for the future world—a review. Energy, 8, 100328.
9. Chriyaa M. R., El Ouafy H., Iken W., Naciri S., Boutkbout Nait Moudou M., Aamor M., Halil L., and El Ouafy T. (2025) Exploring the impact of spacers in novel indole-based D–π–D–A dyes for high-efficiency DSSCs: a DFT/TD-DFT study. Curr. Chem. Lett., 14 (3), 533–546.
10. Hagberg D. P., Edvinsson T., Marinado T., Boschloo G., Hagfeldt A., and Sun L. (2006) A novel organic chromophore for dye-sensitized nanostructured solar cells. Chem. Commun., (21), 2245.
11. Fernandes S. S. M., Mesquita I., Andrade L., Mendes A., Justino L. L. G., Burrows H. D., and Raposo M. M. M. (2017) Synthesis and characterization of push-pull bithiophene and thieno[3,2-b]thiophene derivatives bearing an ethyne linker as sensitizers for dye-sensitized solar cells. Org. Electron., 49, 194–205.
12. Sahu P. N., Vasarla A. D., Kumili R. K., and Sen A. (2024) Optimal donor groups for novel organic dye “3-(5-(4-(diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic acid” in the context of N-type dye-sensitized solar cells: a theoretical investigation. Comput. Theor. Chem., 1241, 114901.
13. Fadili D., Fahim Z. M. E., Alioui A., Bouzzine S. M., and Hamidi M. (2024) Enhancing optoelectronic properties of phosphonic acid based dyes via donor unit variation: a DFT/TD-DFT investigation. Mater. Today Commun., 38, 108126.
14. Ran X., Zhao C., Yin M., Li K., Yu X., and Jin L. (2025) Design and screening on D-A-π-A type sensitizers for dye-sensitized solar cells: effects of various donors on photovoltaic performances. Comput. Theor. Chem., 1245, 115101.
15. Roohi H., and Mohtamadifar N. (2022) The role of the donor group and electron-accepting substitutions inserted in π-linkers in tuning the optoelectronic properties of D–π–A dye-sensitized solar cells: a DFT/TDDFT study. RSC Adv., 12 (18), 11557–11573.
16. Nassar M. F., Abdulmalek E., Ismail M. F., and Ahmad S. A. A. (2024) Enhancing the performance of pyridyl carboxamide-N,N-dimethyl amino chalcone (PCC) as a dye sensitizer for dye-sensitized solar cells (DSSCs) through the incorporation of electron donor moieties. Int. J. Electrochem. Sci., 19 (9), 100715.
17. Behera A. K., Sahu P. N., Shukla R., and Sen A. (2024) Donor effect on the B ← N dative bond directed dye sensitized solar cell application. Comput. Theor. Chem., 1236, 114606.
18. Arslan B. S. (2024) Effect of electron donor groups on the performance of benzothiadiazole dyes with simple structures for dye-sensitized solar cells. J. Photochem. Photobiol. Chem., 449, 115392.
19. Lo C.-Y., Kumar D., Chou S.-H., Chen C.-H., Tsai C.-H., Liu S.-H., Chou P.-T., and Wong K.-T. (2016) Highly twisted dianchoring D–π–A sensitizers for efficient dye-sensitized solar cells. ACS Appl. Mater. Interfaces, 8 (41), 27832–27842
20. Aamor M., EL Ouafy H., Halil L., Boutkbout Nait Moudou M., Chriyaa M. R., Iken W., Naciri S., and EL Ouafy T. (2024) Spectroscopic analysis and theoretical comparison of the reactivity of 6-amino-3(R)benzophenone reactions with acetylacetone. Chem. Rev. Lett., 7 (10).
21. Preat J., Michaux C., Jacquemin D., and Perpète E. A. (2009) Enhanced efficiency of organic dye-sensitized solar cells: triphenylamine derivatives. J. Phys. Chem. C, 113 (38), 16821–16833.
22. Singh M., and Kanaparthi R. K. (2022) Theoretical exploration of 1,3-indanedione as electron acceptor-cum-anchoring group for designing sensitizers towards DSSC applications. Sol. Energy, 237, 456–469.
23. Liu D.-S., Ding W.-L., Zhu K.-L., Geng Z.-Y., Wang D.-M., and Zhao X.-L. (2014) The master factors influencing the efficiency of D–A–π–A configurated organic sensitizers in dye-sensitized solar cell via theoretically characterization: design and verification. Dyes Pigments, 105, 192–201.
24. Vaissier V., Barnes P., Kirkpatrick J., and Nelson J. (2013) Influence of polar medium on the reorganization energy of charge transfer between dyes in a dye sensitized film. Phys. Chem. Chem. Phys., 15 (13), 4804.
25. Boutkbout Nait Moudou M., EL Ouafy H., Halil L., Aamor M., Naciri S., Chriyaa M. R., Iken W., and EL Ouafy T. (2025) Exploring the role of π-spacers in six novel push-pull photovoltaic systems based on N-methylarylamine: a theoretical DFT investigation. Comput. Theor. Chem., 1244, 115023.
26. Iken W., EL Ouafy H., Aamor M., Halil L., Boutkbout Nait Moudou M., Naciri S., Chriyaa M. R., and EL Ouafy T. (2025) Theoretical study of 2D cancer drug nanocarriers based on calcium chloride. J. Mol. Model., 31 (5), 147.
27. Muhammad S., Xu H., Su Z., Fukuda K., Kishi R., Shigeta Y., and Nakano M. (2013) A new type of organic–inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach. Dalton Trans., 42 (42), 15053.
28. Atalay Y., Avcı D., and Başoğlu A. (2008) Linear and non-linear optical properties of some donor–acceptor oxadiazoles by ab initio Hartree-Fock calculations. Struct. Chem., 19 (2), 239–246.
29. Muhammad S., Al-Sehemi A. G., Su Z., Xu H., Irfan A., and Chaudhry A. R. (2017) First principles study for the key electronic, optical and nonlinear optical properties of novel donor-acceptor chalcones. J. Mol. Graph. Model., 72, 58–69.
30. Lee M.-J., Balanay M. P., and Kim D. H. (2012) Molecular design of distorted push–pull porphyrins for dye-sensitized solar cells. Theor. Chem. Acc., 131 (9), 1269.
31. 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. Mater. Today Proc., 45, 7334–7343.
32. Casanova D., Rotzinger F. P., and Grätzel M. (2010) Computational study of promising organic dyes for high-performance sensitized solar cells. J. Chem. Theory Comput., 6 (4), 1219–1227.
33. Khalid A., Khera R. A., Saeed A., Khalid M., Iqbal S., and Iqbal J. (2021) Designing benzothiadiazole based non-fullerene acceptors with high open circuit voltage and higher LUMO level to increase the efficiency of organic solar cells. Optik, 228, 166138.
34. Abubakari I. (2025) The 9H-carbazole based derivative dyes for dye-sensitized solar cells technology. Comput. Theor. Chem., 1248, 115165.
35. Dulo B., Phan K., Githaiga J., Raes K., and De Meester S. (2021) Natural quinone dyes: a review on structure, extraction techniques, analysis and application potential. Waste Biomass Valorization, 12 (12), 6339–6374.
36. Luan F., Xu X., Liu H., and Cordeiro M. N. D. S. (2013) Review of quantitative structure‐activity/property relationship studies of dyes: recent advances and perspectives. Color. Technol., 129 (3), 173–186.
37. Investigating a boron nitride plate for the formaldehyde adsorption: density functional theory calculations. (2022) Biointerface Res. Appl. Chem., 13 (4), 346.
38. Liu B., Zhu W., Zhang Q., Wu W., Xu M., Ning Z., Xie Y., and Tian H. (2009) Conveniently synthesized isophorone dyes for high efficiency dye-sensitized solar cells: tuning photovoltaic performance by structural modification of donor group in donor–π–acceptor system. Chem. Commun., (13), 1766.
39. Kannan P., P S., G V., Pm A., P V., Y S. M., S K., and Erkan S. (2021) Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran. In Review, December 3.
40. Periyasamy K., Sakthivel P., Vennila P., Anbarasan P. M., Venkatesh G., and Sheena Mary Y. (2021) Novel D-π-A phenothiazine and dibenzofuran organic dyes with simple structures for efficient dye-sensitized solar cells. J. Photochem. Photobiol. Chem., 413, 113269.
41. Zhang Z.-L., Zou L.-Y., Ren A.-M., Liu Y.-F., Feng J.-K., and Sun C.-C. (2013) Theoretical studies on the electronic structures and optical properties of star-shaped triazatruxene/heterofluorene co-polymers. Dyes Pigments, 96 (2), 349–363.
42. Souilah M., Hachi M., Fitri A., Benjelloun A. T., El Khattabi S., Benzakour M., Mcharfi M., and Zgou H. (2021) Coumarin-based D–π–A dyes for efficient DSSCs: DFT and TD-DFT study of the π-spacers influence on photovoltaic properties. Res. Chem. Intermed., 47 (2), 875–893.
43. Luque F. J., López J. M., and Orozco M. (2000) Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects.” Theor. Chem. Acc., 103 (3–4), 343–345.
44. Kolev T. M., Yancheva D. Y., Stamboliyska B. A., Dimitrov M. D., and Wortmann R. (2008) Nonlinear optical properties of pyridinium-betaines of squaric acid: experimental and theoretical study. Chem. Phys., 348 (1–3), 45–52.
45. Stankevych A., Vakhnin A., Andrienko D., Paterson L., Genoe J., Fishchuk I., Bässler H., Köhler A., and Kadashchuk A. (2021) Density of states of OLED host materials from thermally stimulated luminescence. Phys. Rev. Appl., 15 (4), 044050.
46. Shakil J. A., Saikat S. P., Bhattacharjee N., Hossain Md. R., Hossen M., Islam J., Khandaker M. U., Uddin J., and Chowdhury F. I. (2024) DFT/TD-DFT study of novel triphenylamine-based dyes with azo moieties and π-spacer variations for enhanced dye-sensitized solar cell performance. Chem. Phys. Impact, 9, 100725.
47. Saeed M. U., Iqbal J., Mehmood R. F., Akram S. J., El-Badry Y. A., Noor S., and Khera R. A. (2022) End-capped modification of Y-shaped dithienothiophen[3,2-b]-pyrrolobenzothiadiazole (TPBT) based non-fullerene acceptors for high performance organic solar cells by using DFT approach. Surf. Interfaces, 30, 101875.
48. Zhou Z., and Parr R. G. (1989) New measures of aromaticity: absolute hardness and relative hardness. J. Am. Chem. Soc., 111 (19), 7371–7379.
49. Wong K. M., Khan W., Shoaib M., Shah U., Khan S. H., and Murtaza G. (2018) Ab initio investigation of the structural, electronic and optical properties of the Li₂In₂XY₆ (X = Si, Ge; Y = S, Se) compounds. J. Electron. Mater., 47 (1), 566–576.
50. Ding W.-L., Wang D.-M., Geng Z.-Y., Zhao X.-L., and Xu W.-B. (2013) Density functional theory characterization and verification of high-performance indoline dyes with D–A–π–A architecture for dye-sensitized solar cells. Dyes Pigments, 98 (1), 125–135.
51. Azaid A., Raftani M., Alaqarbeh M., Kacimi R., Abram T., Khaddam Y., Nebbach D., Sbai A., Lakhlifi T., and Bouachrine M. (2022) New organic dye-sensitized solar cells based on the D–A–π–A structure for efficient DSSCs: DFT/TD-DFT investigations. RSC Adv., 12 (47), 30626–30638.
52. Ayare N. N., Sharma S., Sonigara K. K., Prasad J., Soni S. S., and Sekar N. (2020) Synthesis and computational study of coumarin thiophene-based D-π-A azo bridge colorants for DSSC and NLOphoric application. J. Photochem. Photobiol. Chem., 394, 112466.
53. Senge M. O., Fazekas M., Notaras E. G. A., Blau W. J., Zawadzka M., Locos O. B., and Ni Mhuircheartaigh E. M. (2007) Nonlinear optical properties of porphyrins. Adv. Mater., 19 (19), 2737–2774.
54. Balanay M. P., and Kim D. H. (2011) Optical properties of porphyrin analogues for solar cells: an NLO approach. Curr. Appl. Phys., 11 (1), 109–116.
55. Łapczuk-Krygier A., Baranowska K., Ponikiewski Ł., Matern E., and Pikies J. (2012) π-Indenyl substituted zirconium compounds containing terminal bonded phosphanylphosphido ligands [Ind₂Zr(Cl){(SiMe₃)P–P R₂-κP¹}]. Inorg. Chim. Acta, 387 (361–365).
56. Fryźlewicz A., Olszewska A., Zawadzińska K., Woliński P., Kula K., Kącka-Zych A., Łapczuk-Krygier A. & Jasiński R. (2022) On the mechanism of the synthesis of nitro-functionalised Δ²-pyrazolines via [3+2] cycloaddition reactions between α-EWG-activated nitroethenes and nitrylimine TAC systems. Organics, 3(1), 59-76.