DFT study of the intrinsic electronic, optical, NBO, transport, and thermodynamic properties of 12,12-dimethyl-7-phenyl-7,12-dihydrobenzo[a]acridine-3-carbonitrile (BACN)

• Published in: Chinese journal of physics (Taipei) Vol. 89; pp. 1862 - 1882
• Main Authors: Bissi Nyandou, P.F., Noudem, P., Mveme, C.D.D., Fouejio, D., Zekeng, S.S.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.06.2024
• Subjects: BACN; DFT; NLO; OLED; Radiative lifetime; Reorganisation energy; NLO; Radiative lifetime; OLED; DFT; BACN; Reorganisation energy
• ISSN: 0577-9073
• DOI: 10.1016/j.cjph.2024.04.031

•BACN is thermodynamically and chemically stable.•BACN is a good organic semiconductor and has excellent hole transport properties.•BACN exhibits good optoelectronic and nonlinear optical properties.•BACN is fluorescent, it can improve colour purity of OLED and be used as an emitter. In this study, we investigate the structural, vibrational, electronic, optical, transport, and thermodynamic properties of pure BACN using density functional theory (DFT). The B3LYP, B3PW91, CAM-B3LYP and ωB97XD functionals associated with the basis sets 6-31G(d,p) and 6-311G(d,p) were used. With regard to the electronic and transport properties, analysis of the HOMO and LUMO frontier orbitals, the gap values obtained and the reorganisation energies show that BACN is a good donor-acceptor semiconductor and has a good hole transport capacity. The study of non-linear optical properties shows that BACN is a good candidate for applications in nonlinear optics (NLO) because of its first-order hyperpolarisability, which is higher than that of urea. The time density functional theory (TD-DFT) approach was used for the photophysical analysis of BACN. It was found that BACN exhibits a maximum absorption in the near-UV range, peaking at 222.42 nm, and strong emission in the near-UV range with a maximum wavelength value of 229.75 nm through TD-CAM-B3LYP/6-311G(d,p). The Stokes shift values obtained indicate that the molecule is chemically stable. The full width at half-maximum (FWHM) and radiative lifetime values for this molecule are 19.924 nm and 16.071 ns, respectively. These results show that BACN is a fluorescent material that can be used as an emitter material for designing and improving the colour purity of organic light-emitting diodes (OLEDs). [Display omitted]