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

Chem. J. Chinese Universities

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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

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

Abstract

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

CLC Number:

O641

TrendMD:

ZHANG Xin, HUANG Ting-Ting, TAN Kai, LIN Meng-Hai*, ZHANG Qian-Er. Theoretical Studies on Third-order Nonlinear Optical Property of (ZnS)_6—12 Clusters[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Studies on Third-order Nonlinear Optical Property of (ZnS)_6—12 Clusters

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