The nonlinear optics property of heterodinuclear (Li and Na) sexipyridine helix: A density functional theory study

摘要

In this work, we designed Li- and Na-doped homo- and heterodinuclear helical molecules, that is,Li-2-sexipywith two Li atoms,LiNa-sexipywith Li and Na atoms, andNa(2)-sexipywith two Na atoms.LiNa-sexipyexhibited shorter Li-L length compared withLi(2)-sexipy; longer Na-L length compared withNa(2)-sexipy;and more charge polarization, especially along the vertical direction. Thus, the largest beta(tot)value ofLiNa-sexipyamong three molecules was observed. However, the loss of conjugation did not attenuate nonlinear optics (NLO) response. In addition, the maximum absorptions for the three helicates were all at the ultraviolet region, which suggested the performance of their transparency. These results indicated the advantages of heterodinuclear helix in this work and provided a new strategy of alkali metal doping to solve the conflict between transparency and NLO properties and enhance the NLO response of materials.