Based on DFT calculations, we have explored the changes in geometric, electronic and nonlinear optical (NLO) properties of M₃O and M₃S (M = Li, Na and K) doped graphdiyne. The doping of superalkalis not only changes the electronic properties of GDY but also remarkably alters the NLO properties. Stabilities of doped GDY are evaluated through interaction energies. HOMO-LUMO gap, NBO, polarizability and first hyperpolarizability (β_o) calculations at hybrid (B3LYP) and long-range corrected methods (CAM-B3LYP, LC-BLYP and ωB97XD) are performed for studying the NLO properties of doped GDY complexes. Significantly high values of β_o are observed for all doped structures, especially for Na₃[email protected] (1.36×10⁵ au). Reduction in HOMO-LUMO gap concomitant with increase of β_o value is attributed to the strong interaction of Na₃S with GDY. The partial density of states (PDOS) spectra strongly support the existence of excess electrons. To rationalize the trends in first hyperpolarizability of doped GDY, two level model calculations are also performed. This study of super alkalis doped GDY will be advantageous for promoting the potential applications of the nanostructures in designing new types of electronic nanodevices and production of high performance nonlinear optical materials.

基于DFT计算，我们探索了掺杂M ₂ O和M ₃ S（M = Li，Na和K）的石墨二炔的几何，电子和非线性光学（NLO）特性的变化。超碱的掺杂不仅改变了GDY的电子性质，而且显着地改变了NLO性质。掺杂的GDY的稳定性通过相互作用能来评估。HOMO-LUMO能隙，NBO，极化和第一超极化（β _ø在杂交体（B3LYP）和长程）的计算校正方法（CAM-B3LYP，LC-BLYP和ωB97XD）被用于研究掺杂GDY络合物的非线性特性进行。显著的高值β _ø观察到针对所有掺杂结构，特别是其Na ₃[电子邮件保护]（1.36×10 ⁵ au）。与增加的HOMO-LUMO能隙同时减少β _ö值归因于Na组成的强相互作用₃ S采用GDY。状态的部分密度（PDOS）光谱强烈支持多余电子的存在。为了合理化掺杂的GDY的第一超极化率的趋势，还执行了两级模型计算。掺杂超强碱的GDY的这项研究将有利于促进纳米结构在设计新型电子纳米器件和生产高性能非线性光学材料中的潜在应用。