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)
2014
Source PublicationJournal of Materials Chemistry C
ISSN2050-7526
Volume2Issue:21Pages:4133-4141
Abstract

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
Indexed BySCI
WOS IDWOS:000336038400006
Citation statistics
Cited Times:38[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/3824
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)
Affiliation1.Xinjiang Tech Inst Phys & Chem CAS, Xinjiang Key Lab Elect Informat Mat & Devices, Key Lab Funct Mat & Devices Special Environm CAS, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Tamkang Univ, Dept Phys, Taipei 25137, Taiwan
Recommended Citation
GB/T 7714
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 .,...&Su, X .(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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