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DFT study of enhancement in nonlinear optical response of exohedrally and endohedrally alkaline earth metals (Be, Mg, Ca) doped adamanzane
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2022-12-01 , DOI: 10.1002/qua.27060 Amina Rafique 1 , Hadia Maqbool 1 , Rao Aqil Shehzad 1 , Ijaz Ahmad Bhatti 1 , Khurshid Ayub 2 , Abraham Elmushyakhi 3 , Ahmed M. Shawky 4 , Javed Iqbal 1
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2022-12-01 , DOI: 10.1002/qua.27060 Amina Rafique 1 , Hadia Maqbool 1 , Rao Aqil Shehzad 1 , Ijaz Ahmad Bhatti 1 , Khurshid Ayub 2 , Abraham Elmushyakhi 3 , Ahmed M. Shawky 4 , Javed Iqbal 1
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In this study, density functional theory has been used to investigate the geometric, electronic, linear and nonlinear optical properties of exohedrally and endohedrally doped adamanzane M1(26 adz)M2 where (M1 = M2 = Be, Mg and Ca). The multiple doping rendered excess electrons to the system which resulted in increased HOMO energies and resultantly reduced HOMO-LUMO gap (from 8.85 eV to 4.87 eV). The significant changes in excitation energy and vertical ionization energy indicated the introduction of excess electrons to the system. The NBO analysis confirmed that both the dopants are electron donating moieties. The formation of new HOMOs were also evident from the density of state (DOS) analysis. The new complexes exhibited remarkable nonlinear optical response and maximum first hyperpolarizability (β = 8.19 × 103 au) and second hyperpolarizability (γ = 8.12 × 105 au) were observed for AM9. This nonlinear response enhanced significantly when materials were placed in the light of 1907 nm wavelength for determination of dynamic hyperpolarizabilities. The UV–Vis analysis confirmed the transparency of designed materials in deep UV region. The structural properties of new materials were also authenticated by IR-spectra. The exceptionally high nonlinear response makes these materials desirable candidates for photonic, telecommunication and laser applications.
中文翻译：
增强外嵌和内嵌碱土金属（Be、Mg、Ca）掺杂金刚烷的非线性光学响应的 DFT 研究
在这项研究中，密度泛函理论已被用于研究外嵌和内嵌掺杂的金刚烷 M 1 ( 26 adz)M 2的几何、电子、线性和非线性光学特性，其中 (M 1 = M 2 = Be、Mg 和 Ca)。多重掺杂向系统提供了过量的电子，这导致 HOMO 能量增加并最终减少了 HOMO-LUMO 间隙（从 8.85 eV 到 4.87 eV）。激发能和垂直电离能的显着变化表明系统中引入了过量电子。NBO 分析证实这两种掺杂剂都是供电子部分。从状态密度 (DOS) 分析也可以明显看出新 HOMO 的形成。新配合物表现出显着的非线性光学响应，并且观察到AM9 的最大第一超极化率 (β = 8.19 × 10 3 au) 和第二超极化率 (γ = 8.12 × 10 5 au). 当将材料置于 1907 nm 波长的光下以确定动态超极化率时，这种非线性响应会显着增强。UV-Vis 分析证实了设计材料在深紫外线区域的透明度。新材料的结构特性也通过红外光谱进行了验证。异常高的非线性响应使这些材料成为光子、电信和激光应用的理想选择。
更新日期：2022-12-01
中文翻译：
增强外嵌和内嵌碱土金属（Be、Mg、Ca）掺杂金刚烷的非线性光学响应的 DFT 研究
在这项研究中，密度泛函理论已被用于研究外嵌和内嵌掺杂的金刚烷 M 1 ( 26 adz)M 2的几何、电子、线性和非线性光学特性，其中 (M 1 = M 2 = Be、Mg 和 Ca)。多重掺杂向系统提供了过量的电子，这导致 HOMO 能量增加并最终减少了 HOMO-LUMO 间隙（从 8.85 eV 到 4.87 eV）。激发能和垂直电离能的显着变化表明系统中引入了过量电子。NBO 分析证实这两种掺杂剂都是供电子部分。从状态密度 (DOS) 分析也可以明显看出新 HOMO 的形成。新配合物表现出显着的非线性光学响应，并且观察到AM9 的最大第一超极化率 (β = 8.19 × 10 3 au) 和第二超极化率 (γ = 8.12 × 10 5 au). 当将材料置于 1907 nm 波长的光下以确定动态超极化率时，这种非线性响应会显着增强。UV-Vis 分析证实了设计材料在深紫外线区域的透明度。新材料的结构特性也通过红外光谱进行了验证。异常高的非线性响应使这些材料成为光子、电信和激光应用的理想选择。
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