Figures & data
Figure 1. Optimized geometries of the studied molecules obtained by B3LYP/6-311 G in the gas phase
Figure 2. Representation of the frontier molecular orbitals (HOMO and LUMO) obtained from DFT//B3LYP/6-31 G+(d,p) calculations in the gas phase
Figure 3. The HOMO and LUMO energy levels of the studied D-A-D monomers at DFT/ B3LYPlevel with 6–311 G basis set
Figure 4. Simulated UV-Visible optical absorption spectra of the studied carbazole copolymer monomers (D-A-D) calculated by TD/DFT/ B3LYP/6-311 G level in the gas phase
Figure 5. Simulated UV-Visible optical absorption spectra of the studied carbazole copolymer monomers (D-A-D) calculated by TD/DFT/ B3LYP/6-311 G level in the solvent phase
Figure 6. The density of states (DOS) diagram produced by GaussSum for Studied D-A-D monomers
Table 1. Intercyclic distances (Å) and dihedral angles between D-A unit’s values of the studied monomers obtained in the gas and solvent phase by using DFT/B3LYP with 6–311 G basis set
Table 2. Calculated EHOMO, ELUMO levels, energy gap (Eg) values of the studied monomers obtained by DFT/B3LYP/6-311 G G level
Table 3. The open circuit voltage VОС (eV) and First singlet excitation energy (Eoрt), exciton binding energy (EB) of the studied D-A monomers
Table 4. The Calculated electronic transition data obtained using TD/DFT/B3LYР/6-311 G fоr аll D-А monomers in the gas
Table 5. The Calculated electronic transition data obtained using TD/DFT/B3LYР/6-311 G fоr аll D-А monomers in the chlorobenzene solvent
Scheme 1. Building units as donor/acceptor moieties
