Study of The Optoelectronic Potential of Carbazole, Quinoline, Xanthone Compounds and Their Derivatives

Abstract

Organic compounds and polymers have been intensively studied in the field of optoelectronics because they have chromophores associated with conjugated double bonds, which are responsible for light absorption. This study examines the optoelectronic properties of organic compounds or polymers such as carbazole, quinoline, xanthone, and their derivatives in silico. The study was conducted using the TDDFT electronic structure method, B3LYP 6-31G* basis set, using ORCA software. The study examined carbazole, benzo a-carbazole, benzo b-carbazole, benzo c-carbazole, benzo d-carbazole, quinoline, benzo b-quinoline, benzo c-quinoline, xanthene, benzo b-xanthene, benzo c-xanthene, and benzo kl-xanthene, which produced band gaps of 4.730; 4.228; 3.676; 4.101; 2.703; 4.583; 3.320; 4.453; 4.536; 4.206; 3.796; and 4.206, absorption wavelengths in the range of 148.9 to 542.9 nm, excitation energies of 7.311; 6.704; 5,871; 5,290; 5,992; 6,450; 5,834; 6,284; 5,517; 6,199, 6,802; and 6,159, oscillator strength of 0.483; 0.474; 0.890; 0.746; 0.161; 0.707; 2.780; 0.534; 0.632; 1.219; 0.572; and 0.646, and LHE values of 0.671; 0.664; 0.871; 0.820; 0.309; 0.803; 0.998; 0.707; 0.766; 0.939; and 0.999, indicating that these compounds have great potential for optoelectronic applications.