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利用密度泛函与含时密度泛函方法,计算了一组含硼的二噻吩乙烯化合物分子的二阶静态非线性光学系数β,并对该体系的激发态电荷轨道跃迁规律做了分析.结果表明,该体系不但具有极好的二阶非线性光学响应能力,其不同光异构体的β差值亦相当明显.通过在二噻吩乙烯上使用更强的推电子基团,同时提高了β值和光异构体之间的β差值.最大的β差值接近1000×10-30esu,比值达到5.6倍.证明这种体系是一种优良的非线性光学开关材料.对激发态电荷轨道及其跃迁模式的分析解释了该体系具有较大β值的原因,以及光异构体的电荷跃迁模式之间的差别.
The second-order static nonlinear optical coefficient β of a group of boron-containing dithienylene vinylene compounds was calculated by using density functional theory and time-dependent density functional theory, and the transition rule of the excited state charge track of the system was analyzed. Results The results show that this system not only has excellent second-order nonlinear optical response ability, but also has obvious β difference of different optical isomers. By using stronger electron donating groups on dithienylene, β Value and the difference between the optical isomers. The maximum β difference close to 1000 × 10-30esu, the ratio of 5.6 times. Prove that this system is an excellent nonlinear optical switch material for the excited state charge track and The analysis of the transition modes explains why the system has a larger beta value and the difference between the charge transition modes of the optical isomers.