高等学校化学学报

高等学校化学学报

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(ZnS)6~12团簇三阶非线性光学性质的理论研究

张欣, 黄婷婷, 谭凯, 林梦海, 张乾二   

  1. 厦门大学化学系, 固体表面物理化学国家重点实验室, 理论化学中心, 厦门 361005
  • 收稿日期:2006-08-12 修回日期:1900-01-01 出版日期:2007-06-10 发布日期:2007-06-10
  • 通讯作者: 林梦海

Theoretical Studies on Third-order Nonlinear Optical Property of (ZnS)6—12 Clusters

ZHANG Xin, HUANG Ting-Ting, TAN Kai, LIN Meng-Hai*, ZHANG Qian-Er   

  1. State Key Laboratory of Physical Chemistry of Solid Surfaces, Center for Theoretical Chemistry, Department of Chemistry, Xiamen University, Xiamen 361005, China
  • Received:2006-08-12 Revised:1900-01-01 Online:2007-06-10 Published:2007-06-10
  • Contact: LIN Meng-Hai

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摘要： 在TDDFT/Lanl2DZ+6-31G*水平下对(ZnS)6~12半导体团簇的三阶非线性光学性质进行了计算, 并用态求和(SOS)方法得到静态三阶宏观极化率χ(3)和0~2.5 eV范围内输入光子能量对三阶微观极化率γ的动态行为. 结果表明, (ZnS)6~12的χ(3)值比其它半导体团簇的略好. 且(ZnS)7和(ZnS)11分别在1.6和2.0 eV处出现了很大的γ值, 为-2.38×10-33和1.26×10-33 esu. 在此输入光子能量处激发, 它们将会产生很强的三阶非线性光学效应.

关键词: ZnS, 半导体团簇, 三阶非线性光学性质, 理论计

Abstract: The third-order nonlinear optical(NLO) properties of (ZnS)6—12 were investigated under the time dependent density functional theory(TDDFT) at B3LYP/ Lanl2DZ+6-31G* level. The static third-order susceptibilities χ(3) and dynamic behavior of third-order polarizabilities γ in 0—2.5 eV were calculated by using the sum over states(SOS) method. The results show that the χ(3) of (ZnS)6—12 clusters are better than that of the other semiconducting clusters. (ZnS)7 and (ZnS)11, respectively, had a remarkable γ value of -2.38×10-33 and 1.26×10-33 esu at 1.6 and 2.0 eV. The (ZnS)6—12 clusters can produce an obvious phenomenon of the third-order polarizabilities when they are excited in a large γ value area.

Key words: ZnS, Semiconducting cluster, Third-order nonlinear optical property, Theoretical calculation

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