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• W1991803033 abstract "The Cs5BiP4Se12 salt grows naturally as nanowires that crystallize in the polar space group Pmc21, with a = 7.5357(2) Å, b = 13.7783(6) Å, c = 28.0807(8) Å, and Z = 4 at 293(2) K. The compound features octahedral [Bi(P2Se6)2]5− coordination complexes that stack via weak intermolecular Se···Se interactions to form long, flexible fibers and nanowires. The Cs5BiP4Se12 fibers are transparent in the near- and mid-IR ranges and were found to exhibit a nonlinear optical second harmonic generation response at 1 μm that is approximately twice that of the benchmark material AgGaSe2. The material has a nearly direct band gap of 1.85 eV and melts congruently at 590 °C. Ab initio electronic structure calculations performed with the full-potential linearized augmented plane wave (FLAPW) method show that the band gap increases from its local density approximation (LDA) spin−orbit coupling value of 1.15 eV to the higher value of 2.0 eV when the screened-exchange LDA method is invoked and explain how the long nanowire nature of Cs5BiP4Se12 emerges." @default.
• W1991803033 created "2016-06-24" @default.
• W1991803033 creator A5010664564 @default.
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• W1991803033 creator A5069440682 @default.
• W1991803033 date "2009-01-30" @default.
• W1991803033 modified "2023-10-08" @default.
• W1991803033 title "Flexible Polar Nanowires of Cs₅BiP₄Se₁₂ from Weak Interactions between Coordination Complexes: Strong Nonlinear Optical Second Harmonic Generation" @default.
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• W1991803033 doi "https://doi.org/10.1021/ja808242g" @default.
• W1991803033 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19183006" @default.
• W1991803033 hasPublicationYear "2009" @default.
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