title: Pb2B5O9I: an iodide borate with strong second harmonic generation.
abstract: The combination of lone-pair effects on Pb(2+) cations and the smaller electronegativity of I(-) anions into the pentaborate framework generates a phase-matchable material, Pb(2)B(5)O(9)I, with the largest powder SHG response among borates, about 13.5 times that of KDP (KH(2)PO(4)), and transparency over the near-UV to middle-IR region. DFT calculations on electronic structure and cutoff-energy-dependent SHG coefficients confirm these origins.
authors.affiliation: Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, PR China.
authors.forename: Yi-Zhi
authors.initials: YZ
authors.lastname: Huang
authors.forename: Li-Ming
authors.initials: LM
authors.lastname: Wu
authors.forename: Xin-Tao
authors.initials: XT
authors.lastname: Wu
authors.forename: Long-Hua
authors.initials: LH
authors.lastname: Li
authors.forename: Ling
authors.initials: L
authors.lastname: Chen
authors.forename: Yong-Fan
authors.initials: YF
authors.lastname: Zhang