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RETRACTED: Synthesis, Crystal Structure, and Theoretical Screening of Solvatochromism and Light-Harvesting Performance of Hexamine V‑Substituted Lindqvist-Based Photosensitizer for Photovoltaic Solar Cells Ahlem Maalaoui (16878044) Baya Toumi (19497303) Ernest C. Agwamba (12423000) Gideon A. Okon (14757305) Mohamed Rzaigui (2708524) Samah Akriche (16878047) Biophysics Physical Sciences not elsewhere classified Chemical Sciences not elsewhere classified Ecology van der waals supramolecular packing stabilized sensitized solar cells remarkably high open photovoltaic solar cells photovoltaic empirical parameters highly nucleophilic cage future technology pointed single crystal x photovoltaic device performance flourishing optoelectronic properties current energy crisis photoelectric conversion efficiency hydrogen bonding interactions 6 </ sub 4 </ sub 2 </ sub 15 </ sub 13 </ sub type (< b 7 </ sub hmta </ b ionic interactions hydrogen bonds harvesting properties harvesting performance energy level crystal structure improving efficiency harvesting efficiency (< b visible region theoretically predicted theoretical uv theoretical screening substituted lindqvist studied compound solvatochromic behavior ray diffraction protic solvents potential candidate pom ), noncovalent interaction lattice water cost fabrication conduction band circuit voltage based photosensitizer In this paper, we employ density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches to predict the solvatochromism and light-harvesting properties of a newly synthesized hybrid hexamine (HMTA) vanadium-substituted Lindqvist-type (V2W4) polyoxometalate (POM), (C7H15N4O)2(C6H13N4)2[V2W4O19]·6H2O, (HMTA-V2W4) for application in dye-sensitized solar cells (DSSCs). Single crystal X-ray diffraction (XRD) and noncovalent interaction (NCI) analyses show a 3D-supramolecular packing stabilized by means of hydrogen bonds and van der Waals (vdW) and ionic interactions between highly nucleophilic cage-like HMTA surfactant, lattice water, and electrophilic V2W4 polyanions. Experimental and theoretical UV/vis absorption spectra show large absorption in the visible region, which is strongly solvent polarity dependent. This solvatochromic behavior can be attributed to hydrogen bonding interactions between the V2W4 polyanion and protic solvents. Furthermore, the energy level of semiconductor-like nature of HMTA-V2W4 with high LUMO level matches well with the conduction band (CB) of TiO2, which is beneficial for the photovoltaic device performance. The photovoltaic empirical parameters are theoretically predicted to demonstrate a remarkably high open-circuit voltage (Voc) value (1.805 eV) and a photoelectric conversion efficiency (PCE) value up to 8.7% (FF = 0.88) along with superior light-harvesting efficiency (LHE) (0.7921), and therefore, the studied compound is expected to be a potential candidate as a photosensitizer dye for applications in DSSCs. The aim of this work was to broaden the range of applications of POMs, owing to their low-cost fabrication, leveraging and flourishing optoelectronic properties, and ever-improving efficiency and stability for use in future technology pointed to the development of clean and green renewable energy sources to solve the current energy crisis. 2024-09-10T00:00:00Z Text Journal contribution 10.1021/acsomega.4c05150.s001 https://figshare.com/articles/journal_contribution/Synthesis_Crystal_Structure_and_Theoretical_Screening_of_Solvatochromism_and_Light-Harvesting_Performance_of_Hexamine_V_Substituted_Lindqvist-Based_Photosensitizer_for_Photovoltaic_Solar_Cells/26861121 CC BY-NC 4.0