DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals: Choice for Better Anion
Bashir, B (Bashir, Beenish); Zhang, BB (Zhang, Bingbing); Lee, MH (Lee, Ming-Hsien); Pan, SL (Pan, Shilie); Yang, ZH (Yang, Zhihua); Pan, SL; Yang, ZH
2017
发表期刊INORGANIC CHEMISTRY
卷号56期号:10页码:5636-5645
摘要Replacing hydroxyl anions OH- by fluorine anions F- in borates can cause the blue shift of the UV cutoff edge and also exhibits apparent differences in nonlinear optical (NLO) properties. To clarify the intrinsic difference between OH- anions and F- anions, several typical borates with different types of cations (p-cations with lone-pair electrons, trivalent rare-earth, and alkaline earth metals) have been studied. The theoretical studies reveal that the blue shift in the band gap of borates with fluorine as compared to those with hydroxyl can be assumed to be the result of weaker interaction of the cationfluoride (La/Bi/BF) bonds compared to that of the cation-oxygen and hydroxyl bonds. NLO properties are found to have the order of BiB2O4F > BiB2O4(OH)> LaB2O4F approximate to LaB2O4(OH). The large difference can be attributed mainly to the stereochemical activity of the lone pair (SCALP) effect of the Bi cations and the special BO3F with strong anisotropy as compared to the BO4 group. The energy spanning of F-2p orbitals is more extended in BiB2O4F as compared to LaB2O4F, Sr3B6O11F2, and Ba3B6O11F2 due to the bonding of Bi/BF, which indicates F-2p orbitals have more chance to overlap with surrounding atoms and enhance the polarizability in all systems. Moreover, the degree of SCALP of the Bi cations is apparently activated by the introduction of the F- anions, which causes an obvious enhancement in NLO properties in bismuth borates with F-. These investigations will help us to classify the solid-state chemistry of F- and OH- anions in borate systems with different types of metal cations.
DOI10.1021/acs.inorgchem.7b00120
WOS记录号WOS:000401593800019
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被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4838
专题中国科学院特殊环境功能材料与器件重点试验室
通讯作者Pan, SL; Yang, ZH
作者单位1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, 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.Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan
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Bashir, B ,Zhang, BB ,Lee, MH ,et al. DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals: Choice for Better Anion[J]. INORGANIC CHEMISTRY,2017,56(10):5636-5645.
APA Bashir, B .,Zhang, BB .,Lee, MH .,Pan, SL .,Yang, ZH .,...&Yang, ZH.(2017).DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals: Choice for Better Anion.INORGANIC CHEMISTRY,56(10),5636-5645.
MLA Bashir, B ,et al."DFT-Based Comparative Study about the Influence of Fluorine and Hydroxyl Anions on Opto-Electric Properties of Borate Crystals: Choice for Better Anion".INORGANIC CHEMISTRY 56.10(2017):5636-5645.
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