Journal of Materials Science ( IF 3.5 ) Pub Date : 2022-03-25 , DOI: 10.1007/s10853-022-07088-w
Majid Basharat 1, 2 , Djebar Hadji 3, 4
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With the rapid developments of computational methods, now it is effective and efficient to predict properties and underlying reasons at different stages. In this work, we systematically investigated hexachlorocyclotriphosphazene, tris(4–hydroxyphenyl) ethane and their various inorganic–organic hybrid derivatives for dipole moment, polarizability and static first hyperpolarizability. The relation between the nonlinear optical (NLO) properties and the energy gaps were also considered. The geometries of these inorganic–organic hybrid derivatives at different substitution positions have been performed using the B3LYP functional. The ωB97X–D and B3LYP functionals give the high static first hyperpolarizability compared to the CAM–B3LYP and M05–2X levels. Inverse relation has been obtained between the HOMO–LUMO gaps and the hyper-Rayleigh scattering (HRS) first hyperpolarizability \({\beta }_{\text{HRS}}\). This theoretical study reveals underlying changes in the design structures, and shift in properties will provide better understanding and may grab the attention of researchers to study cross-linkable organocyclotriphosphazenes for NLO application.
Graphical abstract
中文翻译：
环三磷腈（P3N3Cl6）、三（4-羟基苯基）乙烷及其各种无机-有机杂化衍生物的非线性光学性质的理论见解
随着计算方法的快速发展，现在可以有效且高效地预测不同阶段的性质和根本原因。在这项工作中，我们系统地研究了六氯环三磷腈、三（4-羟基苯基）乙烷及其各种无机-有机杂化衍生物的偶极矩、极化率和静态第一超极化率。还考虑了非线性光学 (NLO) 特性与能隙之间的关系。这些无机-有机杂化衍生物在不同取代位置的几何形状已使用 B3LYP 泛函进行。与 CAM-B3LYP 和 M05-2X 水平相比，ωB97X-D 和 B3LYP 泛函具有较高的静态第一超极化率。\({\beta }_{\text{HRS}}\)。这项理论研究揭示了设计结构的潜在变化，性质的转变将提供更好的理解，并可能引起研究人员的注意，研究用于 NLO 应用的可交联有机环三磷腈。
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