Li ZhenHua, Zhang Anmin, Luo Hong-Gang
School of Physical Science and Technology, Lanzhou University, Lanzhou, 730000, China.
Lanzhou Center for Theoretical Physics & Key Laboratory of Theoretical Physics of Gansu Province, Lanzhou University, Lanzhou, 730000, China.
Angew Chem Int Ed Engl. 2022 Nov 2;61(44):e202212125. doi: 10.1002/anie.202212125. Epub 2022 Oct 1.
A deep understanding on the crucial factors of the enhanced macroscopic second harmonic generation (SHG) in some deep-ultraviolet nonlinear optical (NLO) materials is needed to design new NLO materials. Since an optical process relates to the electron excitation and polarization simultaneously, the instantaneous dipole moments and their structures in excitation should be seriously taken account to seek the principal factor in SHG response. In this work, we study the Ba B O F (BBOF), a NLO material, by using the orbital projection technique. From the projected SHG of our theoretic calculation, we recognize the principal dipole moment of the dominant influence on SHG and the relevant atom groups between which the dipole moment is accommodated. With the conclusion that the dipole moment with the most significant influence on SHG is the one between the oxygen-boron polyhedral anion group and barium cation, we predict that Ba Al O F (BAOF) has a comparable SHG response.
为了设计新型非线性光学材料，需要深入了解某些深紫外非线性光学（NLO）材料中增强的宏观二次谐波产生（SHG）的关键因素。由于光学过程同时涉及电子激发和极化，因此在寻找SHG响应的主要因素时，应认真考虑激发过程中的瞬时偶极矩及其结构。在这项工作中，我们使用轨道投影技术研究了一种非线性光学材料BaB OF（BBOF）。从理论计算的投影SHG中，我们识别出对SHG有主要影响的主要偶极矩以及容纳该偶极矩的相关原子团。得出对SHG影响最显著的偶极矩是氧硼多面体阴离子基团和钡阳离子之间的偶极矩这一结论后，我们预测BaAl OF（BAOF）具有可比的SHG响应。
