DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride Crystals
Bashir, B (Bashir, Beenish); Zhang, BB (Zhang, Bingbing); Lei, BH (Lei, Bing-Hua); Yang, ZH (Yang, Zhihua); Lee, MH (Lee, Ming-Hsien); Pan, SL (Pan, Shilie)
2016
发表期刊CRYSTAL GROWTH & DESIGN
ISSN1528-7483
卷号16期号:9页码:5067-5073
摘要

The introduction of fluorine (F) into the borate crystals is proven to be an effective approach in designing novel non-centrosymmetric crystals, which is a requirement for nonlinear optical (NLO) materials. In this contribution, the electronic structure and optical properties of borate fluoride crystals are determined by the first-principles method. First-principles calculations indicate that the key second-harmonic generation (SHG) factor is attributed not only to borate groups but also to the bonding of the F anions with cations where F coordinates to cations (Sr, Ba). The electron withdrawing effect of the F atom leads to the higher values for anisotropy of the polarizability around cation-centered polyhedra, ultimately making it easy for the external electric field of incident light to effect the dielectric susceptibility. The direct contribution of anion on the NLO properties is observed as fluorine-induced variation of electronic structure.

DOI10.1021/acs.cgd.6b00662
收录类别SCI
语种英语
WOS记录号WOS:000382902400036
引用统计
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/5508
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); Pan, SL (Pan, Shilie)
作者单位1.Chinese Acad Sci, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan
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GB/T 7714
Bashir, B ,Zhang, BB ,Lei, BH ,et al. DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride Crystals[J]. CRYSTAL GROWTH & DESIGN,2016,16(9):5067-5073.
APA Bashir, B ,Zhang, BB ,Lei, BH ,Yang, ZH ,Lee, MH ,&Pan, SL .(2016).DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride Crystals.CRYSTAL GROWTH & DESIGN,16(9),5067-5073.
MLA Bashir, B ,et al."DFT Based Theoretical Study about the Contributions of Fluorine to Nonlinear Optical Properties in Borate Fluoride Crystals".CRYSTAL GROWTH & DESIGN 16.9(2016):5067-5073.
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