Effects of the Atomic Number of Alkali Atom and Pore Size of Graphyne on
the Second Order Nonlinear Optical Response of Superalkali Salts of
(M = Li, Na, and K)
Based on the combination of novel carbon material graphynes (GYs) and
superalkalis (OM3), a class of graphyne superalkali
(M = Li, Na, and K), have been designed and investigated by density
functional theory method. Computational results reveal that these
complexes with high stability can be regarded as novel superalkali salts
of graphynes due to electron transfer from OM3 to GYs.
For second order nonlinear optical response, these superalkali salts
exhibit large first hyperpolarizabilities (β0).
Two important effects on β0 values are found,
namely the atomic number of alkali atom in superalkali and the pore size
of graphyne. Integrating the two effects, the selected combination of
OLi3 with large pore size GTY can bring the considerable
β0 value (6.5×105 au), which is
a new record for superatom-doped graphynes. In the resulting complex,
the OLi3 molecule is located at the center of the pore
of GTY, forming a planar structure with the highest stability among
these salts. Besides large β0 values, these
superalkali salts of graphynes have deep-ultraviolet working region,
hence can be considered as a new kind of high-performance
deep-ultraviolet NLO molecules.