The lone-pairs enhanced birefringence and SHG response:A DFT investigation on M2B5O9Cl(M = Sr,Ba,and Pb)

摘要：

　　It is important to investigate the electronic structures and optical properties of the UV NLO compound containing lone-pairs electrons,aiming to make a subtle balance among relative large SHG response,big birefringence and deep bandgap.In this paper,the electronic structures and optical properties of M2B5O9Cl(M = Sr,Ba,and Pb)have been investigated using the DFT method.The results show that the enhanced birefringence and SHG response are found in Pb2B5O9Cl comparison with that of Sr2B5O9Cl and Ba2B5O9Cl.And the enhanced birefringence and SHG response in Pb2B5O9Cl originate from the covalent interaction between the oxygen and lead atoms.

关键词： Birefringence and SHG response DFT methods Lone-pairs electrons

作者: Qun Jing Xiaoyu Dong Xinglong Chen Zhihua Yang Shilie Pan Chen Lei

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 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: 746-750

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）