Second-order Non-linear Optical Properties of Y-type s-triazine based Derivatives

摘要：

　　Six modules (Y1~Y6) containing Y-type s-triazine based derivatives were optimized using density functional theory at B3LYP/6-31+G* level.On the basis of the optimized structure,electronic absorption spectrum was calculated with TD-DFT(TDB3LYP/6-31+G*) and the second-order nonlinear optical properties (NLO) were calculated with finite field (FF) method and coded programs.The results indicated that these molecules had good nonlinear optical properties with 106 order of magnitude a.u.(10-27 esu) of βo value.Introducing different electron groups to the end of the tri-branched chain of this derivative would cause different results.Introduction of strong electron donating group would make a relatively large increase of βu thus improving their second-order nonlinear optical properties,and making this derivative a good non-linear optical material.

关键词： s-triazine based derivatives density functional theory electronic absorption spectrum second-order nonlinear optical property

作者: He Zhan-Rong Chen Zi-Ran Xu You-Hui

作者单位: Department of Architecture and Environment Engineering,Sichuan Vocational and Technical College, Suining, Sichuan 62900, China

会议类型: 国际会议

会议名称: 2nd International Conference on Advanced Materials and Engineering Materials(第二届先进材料与工程材料国际会议)(ICAMEM2012)

会议地点: 北京

会议语种:英文

页码: 110-115

在线出版日期: 2012-12-16（万方平台首次上网日期，不代表论文的发表时间）