In this study, density functional theory is used to examine the electronic and nonlinear optical properties of a narrative class boron nitride (B12N12) doped with super alkali OLi₃. From the computational investigations, these complexes are highly stable and superalkali prefer a cubic position of the nanocage energetically to be chemisorbed. When superalkali doped on B12N12, a significant decrease in the HOMO–LUMO energy gap was observed and this shifted the B12N12 nanocage from insulator to n-type semiconductor. The HOMO–LUMO energy gap of pure B12N12 was 6.84eV and when superalkali (OLi₃) is doped on it, the HOMO–LUMO energy gap was changed in the range of 3.94–0.42eV. BNM2b showed a HOMO–LUMO energy gap of 3.94eV, while BNM4a showed a minimum HOMO–LUMO energy gap (0.42eV). Further, these systems showed a remarkable large first hyperpolarizability (⟨β⟩) in the range of 626.72–75,757au and 1045–12,6261au. When the charge was shifted from superalkali to the nanocage, a small change in transition energies has occurred and consequently, hyperpolarizability (⟨β⟩) values increased significantly. The vertical ionization energy of pure B12N12 is 7.71eV, as superalkali is doped on it showed a significant change in VIE in BNM2b that indicated the highest VIE of about 6.47eV and BNM4a indicated lowest VIE 2.51eV. The TD-DFT investigations described that complexes illustrated greater transparency in the UV part which involves apart from greater NLO response for practical applications in the area of activity of optoelectronics.

中文翻译：

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具有增强非线性光学行为的超碱 (OLi3) 掺杂氮化硼

在这项研究中，密度泛函理论用于检查叙事类氮化硼（B12ñ12) 掺杂超强碱OLi ₃ . 从计算研究来看，这些配合物是高度稳定的，并且超碱更喜欢纳米笼的立方位置以进行化学吸附。当 B 上掺杂超碱时12ñ12，观察到 HOMO-LUMO 能隙显着减小，这改变了 B12ñ12从绝缘体到n型半导体的纳米笼。纯 B 的 HOMO-LUMO 能隙12ñ12是 6.84eV 和在其上掺杂超碱（OLi ₃）时，HOMO-LUMO能隙在3.94-0.42范围内变化eV。BNM2b 的 HOMO-LUMO 能隙为 3.94eV，而 BNM4a 显示出最小的 HOMO-LUMO 能隙（0.42eV)。此外，这些系统显示出显着的第一超极化率（⟨β⟩) 在 626.72–75,757 范围内au 和 1045–12,6261澳大利亚 当电荷从超碱转移到纳米笼时，跃迁能发生了微小的变化，因此，超极化率（⟨β⟩) 值显着增加。纯B的垂直电离能12ñ12是 7.71eV，由于在其上掺杂了超碱，因此 BNM2b 中的 VIE 发生了显着变化，表明最高 VIE 约为 6.47eV 和 BNM4a 表示最低的 VIE 2.51eV。TD-DFT 研究描述了配合物在 UV 部分中表现出更高的透明度，除了在光电子学活动领域的实际应用中具有更大的 NLO 响应之外，这还涉及到更大的透明度。