Influence of metal oxides on circumcorannulene for the design of new push-pull corannulene models: applications in nano-electronics, optoelectronics and non-linear optics

Abstract

ABSTRACT The search for new high-performance push-pull materials for use in nonlinear optics (NLO) and optics is currently a popular area of research. In this study, the effects of metal oxides -(MO) n = 1,2 (monomer: MO=TiO2, CuO, Al2O3, and ZnO; and dimer: MO = Ti2O4, Cu2O2, Al4O6, and Zn2O2) on the electronic, absorption, optoelectronic and NLO characteristics of circumcorannulene (CO) in the gas phase and in acetonitrile have been investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at the B3LYP and CAM-B3LYP/6-311+G(d,p)/LANL2DZ levels of theory. Research has shown that adding metal oxides to CO leads to the formation of new push-pull CO derivatives. These derivatives include T1, U1, A1, Z1, T2, U2, A2, and Z2 formed from TiO2, CuO, Al2O3, ZnO, Ti2O4, Cu2O2, Al4O6, and Zn2O2 metal oxides, respectively. They exhibit excellent stability, low |HOMO-LUMO| gap energy, high NLO, and photocurrent responses compared to CO in gaseous media and polar solvents. However, it is interesting to note that the use of the copper oxide monomer configuration on corannulene family compounds is effective in improving their NLO response, while increasing the alumina chain proves necessary to improve their photocurrent response in the visible region.