Abstract
The organic compounds with end-capped acceptors obtained much consideration in optoelectronic field owing to their promising electronic properties. Herein, a series of PTMD1-PTMD6 conjugated compounds having D-π-A architecture were designed via structural tailoring including end-capped acceptors in non-fullerene compound (PTMR). The PTMR and its designed compounds were used at M06/6-311G(d,p) level for their optimization analysis and subsequently, by using optimized geometries to perform non-linear optical (NLO), frontier molecular orbitals (FMOs) and natural bond orbitals (NBOs) analyses. The quantum chemical investigations revealed that all the designed compounds showed significant reduction in band gaps with the range of 1.467–1.880 eV in comparison to PTMR (2.308 eV). The band gaps were found as PTMR (2.308) > PTMD6 (1.880) > PTMD1 (1.752) > PTMD2 (1.693) > PTMD4 (1.532) > PTMD5 (1.514) > PTMD3 (1.467) with eV in the descending order. Further, density of states (DOS) supported the results of FMOs study, consequently, according to transition density matrix (TDMs), the designed chromophores (PTMD1-PTMD6) displayed the transmission of charge effectively. The PTMD3 showed the maximum value of λmax at 764.627 nm as compared to all the designed derivatives with greater bathochromic shift. The compound PTMD3 showed the highest values of βtot and < γ > among all the studied compounds i.e., 7.695 × 10-27 and 1.776 × 10-31esu, respectively. According to theoretical investigation, the structural modification with different acceptor moieties played an important role in the context of desirable NLO materials for optoelectronic applications.
Published Version
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