Herein, we present the detailed comparative study on geometric, electronic, optical and non-linear optical response of alkalis and superalkalis doped twisted graphene. The results illustrate that alkali metals and superalkalis interact with the central ring of the twisted graphene through non-covalent interactions which demonstrate the stability of the resultant complexes. NBO charges indicate the transfer of electrons from dopant (alkali metal atoms and superalkalis) towards twisted graphene sheet. Superalkalis doped twisted graphene complexes exhibit higher first hyperpolarizability values compared to alkali metals analogues. Among superalkalis doped complexes, K₃O@C₁₀₄H₅₂ shows the highest β_o value of 1.68 × 10⁵ au. In frequency dependent first hyperpolarizability analysis, strong second harmonic generation (SHG) response of K₃O@C₃₂H₁₅ complex is observed at both selected resonance frequency values (532 nm and1064 nm) whereas EOPE value of K₃O@C₃₂H₁₅ complex shows higher induced response at 1064 nm wavelength. The static hyperpolarizability (β_o) further increases under the influence of applied electric field. Among all complexes, Li₃O@C₃₂H₁₅ graphene complex has the highest β_o value (1.40 × 10⁵ au) under applied electric field along x axis when sheet is in y-z plane. This analysis will be an important guideline for future studies on twisted graphene based NLO materials.

本文中，我们对碱和超碱掺杂扭曲石墨烯的几何，电子，光学和非线性光学响应进行了详细的比较研究。结果表明，碱金属和超碱金属通过非共价相互作用与扭曲的石墨烯的中心环相互作用，这证明了所得配合物的稳定性。NBO电荷表明电子从掺杂剂（碱金属原子和超碱金属）向扭曲的石墨烯片转移。与碱金属类似物相比，超碱掺杂的扭曲石墨烯络合物显示出更高的第一超极化率值。间superalkalis掺杂络合物，K ₃ ö@ C_ ₁₀₄ ħ ₅₂示出了最高β _ø的1.68×10值⁵ au。在频率相关的第一超极化分析，K的强二次谐波生成（SHG）响应₃ ö@ C_ ₃₂ ħ ₁₅复合体在所选的两个共振频率的值（532纳米and1064纳米）中观察到，而钾EOPE值₃ ö@ C_ ₃₂ ħ _15配合物在1064 nm波长处显示较高的诱导响应。静态超极化率（β _ö）施加的电场的影响下进一步增加。在所有复合物，黎₃ ö@ C_ ₃₂ ħ ₁₅石墨烯复合物具有最高的β _ø值（1.40×10 ⁵au）在片材处于y - z平面时沿x轴施加的电场下。该分析将为今后基于扭曲石墨烯的NLO材料的研究提供重要指导。