Optoelectrical, electronic, and thermodynamic DFT study of a carbon nanoring and its derivative: application as active layer material in organic solar cell performance improvement and nonlinear optics

Optoelectrical, electronic, and thermodynamic properties of {6}cycloparaphenylene ({6}CPP) and its derivative, N,N-dimethyl-diaza{6}cycloparaphenylene (DMDA{6}CPP), are theoretically investigated in this work. Using the density functional theory (DFT) and time-dependent DFT (TD-DFT) supported by the APFD and B3LYP-D3 functionals and the 6-311++G (d, p) basis set, the new compound, DMDA{6}CPP, revealed an optical band gap E-opt = 1.20 eV. With the lowest energy transition excited state recorded at lambda = 1029 nm and associated light-harvesting efficiency (LHE) = 25% , this derivative demonstrates good characteristics as absorber material in organic solar cell (OSC) devices. The analysis of its charge transport abilities exhibits a ratio of hole/electron reorganization energies lambda(h)/lambda(e) = 0.68 , providing very consistent information on good hole transport abilities. Moreover, this derivative of {6}CPP registered amazing linear and NLO properties with polarizability and first-order hyperpolarizability alpha = 626.7 a.u and beta = 10195.8 a.u, respectively. These values are far higher than those of both para-nitro aniline (p-NA) and urea commonly used as reference molecules in linear and nonlinear optics, positioning this molecule as a perfect candidate for NLO applications and optoelectronics. Molecular atomization energy calculation, spectra analysis, and thermodynamic descriptor calculations have also revealed a very stable structure.

Automated summary

The optoelectrical, electronic, and thermodynamic properties of {6}cycloparaphenylene ({6}CPP) and its derivative, N,N-dimethyl-diaza{6}cycloparaphenylene (DMDA{6}CPP), were investigated in this study. The results showed that DMDA{6}CPP exhibited good characteristics as an absorber material in organic solar cell devices, with a light-harvesting efficiency of 25%. It also demonstrated good hole transport abilities and excellent linear and nonlinear optical properties, positioning it as a perfect candidate for NLO applications and optoelectronics.