Designing Thiadiazoloquinoxaline-Based Conjugated Polymers for Efficient Organic Photovoltaics: A DFT/TDDFT Study

Abstract

Clean and renewable energy development is becoming frontier research for future energy resources, as renewable energy offers sustainable and environmentally friendly alternatives to non-renewable sources such as fossil fuels. Among various renewable energy sources, tremendous progress has been made in converting solar energy to electric energy by developing efficient organic photovoltaics. Organic photovoltaic materials comprising conjugated polymers (CP) with narrow optical energy gaps are promising candidates for developing sustainable sources due to their potentially lower manufacturing costs. Organic semiconductor materials with a high electron affinity are required for many optoelectronic applications. We have designed a series of organic semiconductors comprised of cyclopentadithiophene as a donor and thiadiazoloquinoxaline (TQ) as an acceptor, varying the π-conjugation and TQ-derivatives. We have employed density functional theory (DFT) and time-dependent DFT (TDDFT) to evaluate the designed CP’s optoelectronic properties, such as optical energy gap, dipole moment, and absorption spectra. Our DFT/TDDFT result shows that the energy gap of CPs is lowered and redshifted in the absorption spectra if there is no insertion of conjugation units such as thiophene and selenophene between donor and acceptor. In addition, selenophene shows relatively better redshift behavior compared to thiophene. Our work also provides rational insight into designing donor/acceptor-based CPs for organic solar cells.

Influence of molecular structure on the coupling strength to a plasmonic nanoparticle and hot carrier generation

“…The TDDFT code is combined with analysis tools 62 to evaluate electron–hole transition contributions to resonances, visualize them as transition contribution maps (TCMs), 62 and calculate hot carrier energy distributions. 63 Additionally, the dipole character of the CPDT molecule was examined using Gaussian16 64 employing the B3LYP XC functional 65 and the 6-311g(d,p) basis set; it showed good agreement with GPAW calculations.…”