Computational study of organic small molecules based on imidazolinone for photovoltaic applications

References

• Aboulouard, A., B. Gultekin, M. Can, M. Erol, A. Jouaiti, B. Elhadadi, C. Zafer, and S. Demic. 2020. Dye sensitized solar cells based on titanium dioxide nanoparticles synthesized by flame spray pyrolysis and hydrothermal sol-gel methods: A comparative study on photovoltaic performances. Journal of Materials Research and Technology 9 (2):1569–77. doi:org/10.1016/j.jmrt.2019.11.083.
   Google Scholar
• Agrawal, M. 2009. Photonic design for efficient solid-state energy conversion. Ph.D. thesis., Stanford University.
   Google Scholar
• Ahmed, S., and D. J. Kalita. 2018. Charge transport in isoindigo-dithiophenepyrrole based D-A type oligomers: A DFT/TD-DFT study for the fabrication of fullerene-free organic solar cells. The Journal of Chemical Physics 149 (23):234906. doi:10.1063/1.5055306.
   PubMed Web of Science ®Google Scholar
• Ahmed, S., R. Dutta, and D. J. Kalita. 2019. Strategical designing of diketopyrrolopyrrole-thiophene based donor-acceptor type organic oligomers and study their transport properties: A DFT/TD-DFT perspective. Chemical Physics Letters 730:14–25. doi:org/10.1016/j.cplett.2019.05.027.
   Web of Science ®Google Scholar
• Aldosari, M., L. Grigoriu, H. Sohrabpoor, and N. E. Gorji. 2016. Modeling of depletion width variation over time in thin film photovoltaics. Modern Physics Letters B 30 (5):1650044. doi:10.1142/S0217984916500445.
   Web of Science ®Google Scholar
• Bagher, A. M., M. M. A. Vahid, and M. Mohsen. 2015. Types of solar cells and application. American Journal of Optics and Photonics 3 (5):94. doi:10.11648/j.ajop.20150305.17.
   Google Scholar
• Bagnall, D. M., and M. Boreland. 2008. Photovoltaic technologies. Energy Policy 36 (12):4390–96. doi:10.1016/j.enpol.2008.09.070.
   Web of Science ®Google Scholar
• Becke, A. D. 1988. Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review A 38 (6):3098–100. doi:10.1103/PhysRevA.38.3098.
   PubMed Web of Science ®Google Scholar
• Becke, A. D. 1993. A new mixing of Hartree–Fock and local density‐functional theories. The Journal of Chemical Physics 98 (2):1372–77. doi:10.1063/1.464304.
   Web of Science ®Google Scholar
• Bourass, M., A. Touimi Benjelloun, M. Benzakour, M. Mcharfi, M. Hamidi, S. M. Bouzzine, F. Serein-Spirau, T. Jarrosson, J.-M. Sotiropoulos, and M. Bouachrine. 2017. The optoelectronic properties of new dyes based on thienopyrazine. Comptes Rendus Chimie 20 (5):461–66. doi:org/10.1016/j.crci.2016.12.004.
   Web of Science ®Google Scholar
• Chandrasekhar, P. S., A. Dubey, and Q. Qiao. 2020. High efficiency perovskite solar cells using nitrogen-doped graphene/ZnO nanorod composite as an electron transport layer. Solar Energy 197:78–83. doi:org/10.1016/j.solener.2019.12.062.
   Web of Science ®Google Scholar
• Chen, H., D. Hu, Q. Yang, J. Gao, J. Fu, K. Yang, H. He, S. Chen, Z. Kan, T. Duan, et al. 2019. All-small-molecule organic solar cells with an ordered liquid crystalline donor. Joule 3 (12):3034–47. doi:org/10.1016/j.joule.2019.09.009.
   Web of Science ®Google Scholar
• Chueh, -C.-C., K. Yao, H.-L. Yip, C.-Y. Chang, Y.-X. Xu, K.-S. Chen, C.-Z. Li, P. Liu, F. Huang, and Y. Chen. 2013. Non-halogenated solvents for environmentally friendly processing of high-performance bulk-heterojunction polymer solar cells. Energy & Environmental Science 6 (11):3241–48. doi:10.1039/c3ee41915k.
   Web of Science ®Google Scholar
• Francl, M. M., W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees, and J. A. Pople. 1982. Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements. The Journal of Chemical Physics 77 (7):3654–65. doi:10.1063/1.444267.
   Web of Science ®Google Scholar
• Frisch, M. J. T., G. W. Schlegel, H. B. Scuseria, G. E. Robb, M. A. Cheeseman, J. R. Scalmani, G. Barone, V. Mennucci, B. Petersson, and G. A. Nakatsuji. 2009. vol. Revision D. 01. Wallingford CT: Gaussian. Inc.
   Google Scholar
• Fukui, K. 1982. Role of frontier orbitals in chemical reactions. Science (80-.) 218 (4574):747–54. doi:10.1126/science.218.4574.747.
   PubMed Web of Science ®Google Scholar
• Guo, J., D. O. Balakirev, C. Gu, S. M. Peregudova, S. A. Ponomarenko, Z. Liu, Y. N. Luponosov, J. Min, and A. Lei. 2020. End group tuning in small molecule donors for non-fullerene organic solar cells. Dyes and Pigments 175:108078. doi:10.1016/j.dyepig.2019.108078.
   Web of Science ®Google Scholar
• Hilal, M. E., A. Aboulouard, A. R. Akbar, H. A. Younus, N. Horzum, and F. Verpoort. 2020. Progress of MOF-derived functional materials toward industrialization in solar cells and metal-air batteries. Catalysts 10 (8):897. doi:10.3390/catal10080897.
   Web of Science ®Google Scholar
• Jain, V., B. K. Rajbongshi, A. T. Mallajosyula, G. Bhattacharjya, S. S. K. Iyer, and G. Ramanathan. 2008. Photovoltaic effect in single-layer organic solar cell devices fabricated with two new imidazolin-5-one molecules. Solar Energy Materials and Solar Cells 92 (9):1043–46. doi:org/10.1016/j.solmat.2008.02.039.
   Web of Science ®Google Scholar
• Jung, J. W., T. P. Russell, and W. H. Jo. 2015. A small molecule composed of dithienopyran and diketopyrrolopyrrole as versatile electron donor compatible with both fullerene and nonfullerene electron acceptors for high performance organic solar cells. Chemistry of Materials 27 (13):4865–70. doi:10.1021/acs.chemmater.5b01799.
   Web of Science ®Google Scholar
• Ko, E. Y., S. Choi, G. E. Park, D. H. Lee, M. J. Cho, and D. H. Choi. 2016. Diketopyrrolopyrrole-based conjugated small molecules bearing two different acceptor moieties for organic solar cells. Synthetic Metals 221:39–47.
   Web of Science ®Google Scholar
• Linic, S., P. Christopher, and D. B. Ingram. 2011. Plasmonic-metal nanostructures for efficient conversion of solar to chemical energy. Nature Material 10:911–21. doi:10.1038/nmat3151.
   PubMed Web of Science ®Google Scholar
• Mishra, A., and P. Bäuerle. 2012. Small molecule organic semiconductors on the move: Promises for future solar energy technology. Angewandte Chemie International Edition 51 (9):2020–67. doi:10.1002/anie.201102326.
   PubMed Web of Science ®Google Scholar
• Pearson, R. G. 1986. Absolute electronegativity and hardness correlated with molecular orbital theory. Proceedings of the National Academy of Sciences 83:8440–41. doi:10.1073/pnas.83.22.8440.
   PubMed Web of Science ®Google Scholar
• Sahu, H., and A. N. Panda. 2014. Computational investigation of charge injection and transport properties of a series of thiophene–pyrrole based oligo-azomethines. Physical Chemistry Chemical Physics 16 (18):8563–74. doi:10.1039/C3CP55243H.
   PubMed Web of Science ®Google Scholar
• Sharma, G., and J. G. Handique. 2016. Synthesis of series of low band gap small organic molecules and evaluation of their solar cell activity. Asian Journal of Chemistry 28 (10):2223–27. doi:10.14233/ajchem.2016.19931.
   Google Scholar
• Sıdır, İ. 2017. Density functional theory design D-D-A type small molecule with 1.03 eV narrow band gap: Effect of electron donor unit for organic photovoltaic solar cell. Molecular Physics 115 (19):2451–59. doi:10.1080/00268976.2017.1322722.
   Web of Science ®Google Scholar
• Thauer, R. K. 2007. A fifth pathway of carbon fixation. Science (80-.) 318 (5857):1732–33. doi:10.1126/science.1152209.
   PubMed Web of Science ®Google Scholar
• Tunç, G., E. Güzel, İ. Şişman, V. Ahsen, G. Cárdenas-Jirón, and A. G. Gürek. 2019. Effect of new asymmetrical Zn(ii) phthalocyanines on the photovoltaic performance of a dye-sensitized solar cell. New Journal of Chemistry 43 (36):14390–401. doi:10.1039/C9NJ02585E.
   Web of Science ®Google Scholar
• Wang, G., X.-Y. Chen, F.-L. Qiao, Z. Wu, and N. E. Huang. 2010. On intrinsic mode function. Advances in Adaptive Data Analysis 2 (3):277–93. doi:10.1142/S1793536910000549.
   Google Scholar
• Wang, Y.-L., Q.-S. Li, and Z.-S. Li. 2019. End-capped group manipulation of fluorene-based small molecule acceptors for efficient organic solar cells. Computational Materials Science 156:252–59. doi:org/10.1016/j.commatsci.2018.10.002.
   Web of Science ®Google Scholar
• Xia, Z., T. Song, J. Sun, S.-T. Lee, and B. Sun. 2014. Plasmonic enhancement in hybrid organic/Si heterojunction solar cells enabled by embedded gold nanoparticles. Applied Physics Letters 105 (24):241110. doi:10.1063/1.4904955.
   Web of Science ®Google Scholar
• Xing, M., Y. Zhang, Q. Shen, and R. Wang. 2020. Temperature dependent photovoltaic performance of TiO2/PbS heterojunction quantum dot solar cells. Solar Energy 195:1–5. doi:org/10.1016/j.solener.2019.11.010.
   Web of Science ®Google Scholar
• Zhang, L., W. Shen, R. He, X. Liu, X. Tang, Y. Yang, and M. Li. 2016. Fine structural tuning of diketopyrrolopyrrole-cored donor materials for small molecule-fullerene organic solar cells: A theoretical study. Organic Electronics 32:134–44. doi:org/10.1016/j.orgel.2016.01.023.
   Web of Science ®Google Scholar
• Zhu, K., D. Tang, K. Zhang, Z. Wang, L. Ding, Y. Liu, L. Yuan, J. Fan, B. Song, Y. Zhou, et al. 2017. A two-dimension-conjugated small molecule for efficient ternary organic solar cells. Organic Electronics 48:179–87. doi:org/10.1016/j.orgel.2017.06.009.
   Web of Science ®Google Scholar