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

Article type: Research Article

Authors: Tan, Juan Juan | Gu, Feng Long^*

Affiliations: Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, South China Normal University, Guangzhou 510006, Guangdong, China

Correspondence: [*] Corresponding author: Feng Long Gu, Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, South China Normal University, Guangzhou 510006, Guangdong, China. E-mail: gu@scnu.edu.cn.

Abstract: A new type of metallophthalocyanine/metallofullerene complex, ZnPc/Li@C60, 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 Li@C60 subunits, and the large vertical ionization 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/Li@C60 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.

Keywords: Density function theory, charge tranfer, nonlinear optics

DOI: 10.3233/JCM-181001

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 19, no. 2, pp. 427-439, 2019