Influence of original and simulated microscopic units on SHG response in semiorganic NLO materials

摘要：

　　Exploring the chromophore determining the band gap and nonlinear optical(NLO)activity is of importance for material design.In this work,the electronic structures and optical properties of a class of the semiorganic NLO materials ASr”C4H2O6B(OH)2”·4H2O(A=K,Rb)and simulated virtual compounds ASr”C4O6B(OH)2”·4H2O(A=K,Rb)with C=C bonding after removing H atoms have been investigated to clarify the role of microscopic units.It is found that introducing π-conjugated microscopic units can increase the SHG effect but decrease the band gap.Whether the redshift of bandgap or the electronic transfer induced by π-conjugated microscopic units will be responsible for the change of SHG effect is explored by combining the electronic structure,SHG density and molecular orbital analysis.

作者: Dianwei Hou Bing-Hua Lei Shilie Pan Bingbing Zhang Zhihua Yang

作者单位: Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica

会议类型: 国内会议

会议名称: 第八届国际分子模拟与信息技术应用学术会议

会议地点: 大连

会议语种:英文

页码: 847-855

在线出版日期: 2016-09-24（万方平台首次上网日期，不代表论文的发表时间）