A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores

The quantum chemical calculations are executed for a series of designed carbazole-based oligothiophene systems (CPTR1 and CPTD2-CPTD8) having D1 -p1-D2 -p2-A architecture. The effect of addition of p-linkers on designed architecture for the electronic and non-linear optical response was examined at M06/6-311G(d,p) level of theory. The frontier molecular orbitals (FMOs), density of states (DOS), natural population analysis (NPA), UV-Vis and transition density matrix (TDM) and non-linear optical (NLO) analyses were utilized in order to comprehend key electronic and non-linear optical response. All the designed molecules exhibited a lower energy gap (ELUMO-EHOMO) as 2.434-2.780 eV, as compared to the CPTR1 (2.875 eV). Among all the derivatives, CPTD8 exhibited the highest dipole polarizability hai and second hyperpolarizability (ctot) as 2.946 x 10-22 esu and 41.372 x 10-33 esu, respectively. Dipole moment (m) and first hyperpolarizability (btot) of CPTD8 were found to be as 3.478 D and 118.886 x 10-29 esu, correspondingly. The second hyperpolarizability (ctot) of CPTD8 was observed to be-6.4-4.0-2.5-1.8-1.4-1.3 and-1.1 times higher in comparison to CPTR1 and CPTD2-CPTD7, respectively. It is concluded that carbazole-based oligothiophene might be used as a potential material in optoelectronic devices.& COPY; 2023 The Author(s). Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

Automated summary

The electronic and non-linear optical response of designed carbazole-based oligothiophene systems were studied using quantum chemical calculations. The addition of p-linkers was found to decrease the energy gap and increase the dipole polarizability and hyperpolarizability. These findings suggest that these carbazole-based oligothiophene systems could be potential materials in optoelectronic devices.