Nonlinear optical properties of donor-acceptor dyads formed between phthalocyanine and fullerene

A new type of metallophthalocyanine/metallofullerene complex, ZnPc/[email protected], is proposed and characterized by using density functional theory. This donor-acceptor complex shows better thermal stability owing to the π–π stacking interaction between ZnPc and [email protected] subunits, and the large vertical ioni zation energy (VIE) is able to force this complex stacked into the desired form. The long range interaction and intramolecular charge transfer indicate that this kind of complex may exhibit excellent first hyperpolarizability. The calculated static hyperpolarizability (β0) of ZnPc/[email protected] shows large value in the range of 11.64 ∼ 32.05 × 10-30 esu. This means that metallophthalocyanine/metallofullerene hybrids have great potential for the design and preparation of materials science and will stimulate more extensive studies on the donor-acceptor complexes.