Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 132, Issue 37, Pages 12788-12789Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja106066k
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Funding
- National Natural Science Foundation of China [90922021, 90922022, 20773130, 20733003, 20821061, 20973175, 20773024]
- Chinese Academy of Sciences [KJCX2-YW-H20]
- New Century Excellent Talents at Universities of Fujian Province [HX2006-97]
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The combination of lone-pair effects on Pb2+ cations and the smaller electronegativity of I- anions into the pentaborate framework generates a phase-matchable material, Pb2B5O9I, with the largest powder SHG response among borates, about 13.5 times that of KDP (KH2PO4), and transparency over the near-UV to middle-IR region. DFT calculations on electronic structure and cutoff-energy-dependent SHG coefficients confirm these origins.
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