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 language | English |
|---|---|
| Pages (from-to) | 2647-2656 |
| Number of pages | 10 |
| Journal | Journal of the American Chemical Society |
| Volume | 131 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - Feb 25 2009 |
Fingerprint
ASJC Scopus subject areas
- Chemistry(all)
- Catalysis
- Biochemistry
- Colloid and Surface Chemistry
Cite this
Flexible polar nanowires of Cs 5BiP 4Se 12 from weak interactions between coordination complexes : Strong nonlinear optical second harmonic generation. / Chung, In; Song, Jung Hwan; Jang, Joon I.; Freeman, Arthur J; Ketterson, John B.; Kanatzidis, Mercouri G.
In: Journal of the American Chemical Society, Vol. 131, No. 7, 25.02.2009, p. 2647-2656.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Flexible polar nanowires of Cs 5BiP 4Se 12 from weak interactions between coordination complexes
T2 - Strong nonlinear optical second harmonic generation
AU - Chung, In
AU - Song, Jung Hwan
AU - Jang, Joon I.
AU - Freeman, Arthur J
AU - Ketterson, John B.
AU - Kanatzidis, Mercouri G
PY - 2009/2/25
Y1 - 2009/2/25
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=67849090917&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=67849090917&partnerID=8YFLogxK
U2 - 10.1021/ja808242g
DO - 10.1021/ja808242g
M3 - Article
VL - 131
SP - 2647
EP - 2656
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 7
ER -