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题名: p-(p, pi*) interaction mechanism revealing and accordingly designed new member in deep-ultraviolet NLO borates LinMn-1B2n-1O4n-2 (M = Cs/Rb, n=3, 4, 6)
作者: Zhang, BB (Zhang, Bingbing); Yang, ZH (Yang, Zhihua); Yang, Y (Yang, Yun); Lee, MH (Lee, Ming-Hsien); Pan, SL (Pan, Shilie); Jing, Q (Jing, Qun); Su, X (Su, Xin)
通讯作者: Yang, ZH
刊名: Journal of Materials Chemistry C
发表日期: 2014
DOI: 10.1039/c4tc00363b
卷: 2, 期:21, 页:4133-4141
收录类别: SCI
摘要:

Exploration on the compounds in the complex alkali metal borate system had resulted in the discovery of a class of deep-ultraviolet second-order nonlinear optical (NLO) materials, including Li3Cs2B5O10 (L3CBO), Li4Cs3B7O14 (L4CBO), and Li6Rb5B11O22 (L6RBO), which can be reduced to a general formula of LinMn-1B2n-1O4n-2 (M = Cs/Rb, n = 3, 4, 6). All of the three crystals exhibit a short UV cutoff edge (below 190 nm) and share a class of topologically similar BO groups interconnected by LiOn (n = 4, 5), Rb/CsOn (n = 8, 9, 10). The mechanism of NLO properties of this class of crystals was studied using band-resolved and SHG-density methods based on the first-principles theory. The results reveal that the "charge-transfer excitation" from the non-bonding 2p occupied states of O atoms to the pi* and 2p unoccupied states of the BO3 substructure in BO groups is the key mechanism of NLO properties of this material family. Through systematic analyses on the relationship between crystal structure and NLO effects, a new crystal, Li4Rb3B7O14, was designed and subsequently synthesized through solid state reaction, which is isomorphic with Li4Cs3B7O14 and exhibits a short UV cutoff edge (below 190 nm) and a SHG response of 2/3 x KDP.

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内容类型: 期刊论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/3824
Appears in Collections:中国科学院特殊环境功能材料与器件重点试验室_期刊论文

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作者单位: Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics and Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011, China

Recommended Citation:
Zhang, BB ,Yang, ZH ,Yang, Y ,et al. p-(p, pi*) interaction mechanism revealing and accordingly designed new member in deep-ultraviolet NLO borates LinMn-1B2n-1O4n-2 (M = Cs/Rb, n=3, 4, 6)[J]. Journal of Materials Chemistry C,2014,2(21):4133-4141.
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文件名: p-(p, pi) interaction mechanism revealing and accordingly designed new member in deep-ultraviolet NLO borates LinMn-1B2n-1O4n-2 (M = CsRb, n=3, 4, 6).pdf
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