Synthesis, Crystal Structure, and Theoretical Screening of Solvatochromism and Light-Harvesting Performance of Hexamine V-Substituted Lindqvist-Based Photosensitizer for Photovoltaic Solar Cells.

ABSTRACT: 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 (V ₂ W ₄ ) polyoxometalate (POM), (C₇H₁₅N₄O)₂(C₆H₁₃N₄)₂[V₂W₄O₁₉]·6H₂O, (HMTA-V ₂ W ₄ ) 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 (vd

SUBMITTER: Maalaoui A 

PROVIDER: S-EPMC11391451 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature