Ozen, Leyla BabaliCoban, Mustafa BurakOzen, FurkanOzkan, GulErsanli, Cem CuneytEkici, OnerCin, Gunseli Turgut2026-06-192026-06-1920260925-34671873-1252https://doi.org/10.1016/j.optmat.2026.118098https://hdl.handle.net/20.500.12899/5761This study presents a comprehensive exploration of acrylonitrile derivatives 4(a-n) by integrating their structural, electronic, photophysical, and device-level characteristics. Building on our previous findings that demonstrated the suitability of acrylonitrile-based systems for optoelectronic applications, the present work extends the investigation to a wider series to elucidate structure-property-device correlations. The molecules adopt semi-planar conjugated architectures linking hydroxy-substituted phenyl rings through alpha,beta-unsaturated-C--- N linkages, promoting extended it-electron delocalization and efficient excited-state interactions.Frontier molecular orbital analysis and global reactivity parameters (HOMO, LUMO, omega, mu, eta) reveal that electron-withdrawing substituents, especially-CF3 groups, enhance molecular electrophilicity and polarization, whereas electron-donating substituents favor nucleophilic regions, consistent with molecular electrostatic potential (MEP) distributions.Photophysical investigations uncover prominent aggregation-induced emission (AIE) and aggregation-induced enhanced emission (AIEE) effects, displaying maximal radiative efficiency at specific DMSO-water compositions. Leveraging these luminescent properties, a functional p-Si/(4e)/Al Schottky diode was fabricated, exhibiting rectifying characteristics and a logarithmic enhancement in forward current under illumination.Overall, the results highlight that the synergistic combination of tunable electronic structure, strong excited-state emission, and device compatibility positions these acrylonitrile derivatives as promising candidates for advanced optoelectronic and photovoltaic applications.eninfo:eu-repo/semantics/openAccessPhenylacrylonitrile DerivativesAggregation-Induced Emission (Aie/Aiee)Excited-State DynamicsSchottky DiodePhotophysical PropertiesArticle10.1016/j.optmat.2026.118098176WOS:001754660700001Q1