article · AIP Advances
Computational research has evaluated the effects of cyano substitutions on a photosensitive hydrazone molecular system designed for solar energy storage. Using density functional theory and time-dependent density functional theory, the study investigated how specific chemical modifications at the phenyl group affect molecular energy levels, optical spectra, and storage capacity. The findings show that three modified configurations, designated 4-HDZ-CN, 4-HDZ-(CN)2, and 5-HDZ-(CN)2, offer higher energy storage densities and improved ultraviolet-visible absorption spectra compared to the parent hydrazone molecule, particularly when dissolved in toluene. Furthermore, these cyano substitutions widen the gap between the highest occupied and lowest unoccupied molecular orbital energy levels, which facilitates more efficient electron transfer. Together, these modified molecular switches present improved solar spectrum matching and reduced spectral overlap, offering promising characteristics for capturing and storing solar radiation.
Capturing sunlight directly within chemical bonds provides an attractive route for renewable energy storage. By fine-tuning molecular photoswitches through targeted chemical modifications, researchers can identify materials that absorb more solar energy and hold it more efficiently, helping guide the development of next-generation solar energy systems.
This research is at an early theoretical stage, relying on computational modelling rather than experimental synthesis. The findings could eventually enable chemical and materials developers to design higher-performance molecules for molecular solar thermal energy storage and photovoltaic devices. Significant laboratory synthesis, physical testing, and formulation work remain necessary before these candidate structures can be integrated into functional commercial devices.
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This work explores the impact of cyano-substitutions on the energy storage and UV–vis spectra of a long half-life photosensitive hydrazone (HDZ) molecular system. The relevance of this study lies in the investigation of properties such as energy storage density, solar spectrum matching, and minimal spectral overlap in the context of enhancing solar energy storage technologies. The results indicate that cyano-substituted systems 4-HDZ-CN, 4-HDZ-(CN)2, and 5-HDZ-(CN)2, all featuring substitution at the phenyl group, significantly enhance energy storage density and UV–vis spectra compared to the parent HDZ system, especially in toluene. The cyano-substitutions were found to lower the highest occupied molecular orbital energy levels while raising the lowest unoccupied molecular orbital energy levels, allowing for efficient electron transfer and making these systems suitable candidates for photovoltaic applications. These findings are relevant for advancing solar energy storage technologies and photovoltaic applications. Computational modeling was performed using density functional theory (DFT) at the M062-X/6-31++G(2d,2p) and MN15/6-31++G(2d,2p) levels of theory to determine energy storage density. Time-dependent DFT (TD-DFT) was employed using CAM-B3LYP/6-31++G(2d,2p) to assess the UV–vis spectra, analyze solar spectrum matching, and evaluate the spectral overlap of the molecular structures and their photoisomers, and study their optoelectronic properties.
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DOI: 10.1063/5.0281233
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