Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials
Lei, BH (Lei, Bing-Hua)[ 1,2,3 ]; Yang, ZH (Yang, Zhihua)[ 1,2 ]; Yu, HW (Yu, Hongwei)[ 1,2 ]; Cao, C (Cao, Chao)[ 4 ]; Li, Z (Li, Zhi)[ 1,2 ]; Hu, C (Hu, Cong)[ 1,2,3 ]; Poeppelmeier, KR (Poeppelmeier, Kenneth R.)[ 5 ]; Pan, SL (Pan, Shilie)[ 1,2 ]
2018
发表期刊JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
ISSN0002-7863
卷号140期号:34页码:10726-10733
摘要

Design of functional materials with targeted properties is a challenge because of the diversity of their potential structures. The functional performances of materials are mainly determined by the chemistry and electronic structure of modules consisting of local atomic groups with special arrangements. Tetrahedral modules are excellent modules for designing deep-ultraviolet/ultraviolet (UV) nonlinear optical (NLO) materials, but they are rarely favored due to their unpredictable optical anisotropy and second harmonic generation (SHG) response. In this work, we have developed a module-guided ab initio approach for evaluating the optical anisotropy of tetrahedral modules. The application of this method indicates that the tetrahedral modules with a specific arrangement will enhance the optical anisotropy of materials. With the functional modules consisting of tetrahedral modules and rare-earth cations, new high-performance rare-earth phosphates were assembled. These materials are promising deep-UV NLO materials because of their appropriate birefringences, large band gaps, moderate SHG responses, and easy to obtain large size crystals.

DOI10.1021/jacs.8b03057
收录类别SCI
WOS记录号WOS:000443654400019
引用统计
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/5556
专题中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
通讯作者Yang, ZH (Yang, Zhihua)[ 1,2 ]; Pan, SL (Pan, Shilie)[ 1,2 ]
作者单位1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, CAS Key Lab Funct Mat & Devices Special Environm, Beijing, Peoples R China
2.Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Hangzhou Normal Univ, Dept Phys, Condensed Matter Grp, Hangzhou 310036, Zhejiang, Peoples R China
5.Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA
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GB/T 7714
Lei, BH ,Yang, ZH ,Yu, HW ,et al. Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2018,140(34):10726-10733.
APA Lei, BH .,Yang, ZH .,Yu, HW .,Cao, C .,Li, Z .,...&Pan, SL .(2018).Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,140(34),10726-10733.
MLA Lei, BH ,et al."Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 140.34(2018):10726-10733.
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