Flexible polar nanowires of Cs 5BiP 4Se 12 from weak interactions between coordination complexes: Strong nonlinear optical second harmonic generation

In Chung, Jung Hwan Song, Joon I. Jang, Arthur J. Freeman, John B. Ketterson, Mercouri G. Kanatzidis

Research output: Contribution to journalArticle

82 Citations (Scopus)

Abstract

The Cs 5BiP 4Se 12 salt grows naturally as nanowires that crystallize in the polar space group PmC2 1, 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(P 2Se 6) 2] 5-coordination complexes that stack via weak intermolecular Se⋯Se interactions to form long, flexible fibers and nanowires. The Cs 5BiP 4Se 12 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 AgGaSe 2. 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 Cs 5BiP 4Se 12 emerges.

Original languageEnglish
Pages (from-to)2647-2656
Number of pages10
JournalJournal of the American Chemical Society
Volume131
Issue number7
DOIs
Publication statusPublished - Feb 25 2009

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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