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
Source PublicationCRYSTAL GROWTH & DESIGN
ISSN1528-7483
Volume16Issue:9Pages:5067-5073
Abstract

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
Indexed BySCI
Language英语
WOS IDWOS:000382902400036
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/5508
Collection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
Corresponding AuthorYang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie)
Affiliation1.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
Recommended Citation
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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