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)
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); Yang, ZH
2014
发表期刊Journal of Materials Chemistry C
ISSN20507534
卷号2期号:21页码:4133-4141
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.
DOI10.1039/c4tc00363b
收录类别SCI
WOS记录号WOS:000336038400006
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被引频次:34[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/365002/3824
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Yang, ZH
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
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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.
APA Zhang, BB .,Yang, ZH .,Yang, Y .,Lee, MH .,Pan, SL .,...&Yang, ZH.(2014).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).Journal of Materials Chemistry C,2(21),4133-4141.
MLA Zhang, BB ,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)".Journal of Materials Chemistry C 2.21(2014):4133-4141.
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