Computational study on the optical and electronic properties of chrysene-derived deep-blue OLED molecules

Abstract The optical and physical properties of seven chrysene-based compounds exhibiting deep-blue emission were investigated through density functional theory calculations and subsequently compared with experimental results. The computational methods included B3LYP-D3/def2-TZVPD, r 2 SCAN-3c, and B3LYP-D3/def2-TZVPP both with and without the application of the conductor-like polarizable continuum model. The highest occupied molecular orbital energy levels calculated using B3LYP-D3/def2-TZVPP showed smaller deviations relative to those obtained with r 2 SCAN-3c, and the computed absorption and emission wavelengths demonstrated the highest consistency with experimental values. Excitation characteristics of each molecule, including oscillator strengths and transition properties, were effectively analyzed. These findings offer valuable insight into the rational design of molecules with high emission efficiency and tunable photophysical properties.