ja6b12814_si_004.cif (81.88 kB)
The Power of Packing: Metallization of an Organic Semiconductor
dataset
posted on 2017-01-31, 20:17 authored by Aaron Mailman, Alicea A. Leitch, Wenjun Yong, Eden Steven, Stephen M. Winter, Robert C. M. Claridge, Abdeljalil Assoud, John S. Tse, Serge Desgreniers, Richard A. Secco, Richard T. OakleyBenzoquino-bis-1,2,3-dithiazole 5 is a closed shell,
antiaromatic 16π-electron zwitterion with a small HOMO–LUMO
gap. Its crystal structure consists of planar ribbon-like molecular
arrays packed into offset layers to generate a “brick-wall”
motif with strong 2D interlayer electronic interactions. The spread
of the valence and conduction bands, coupled with the narrow HOMO–LUMO
gap, affords a small band gap semiconductor with σRT = 1 × 10–3 S cm–1 and Eact = 0.14 eV for transport within the brick-wall
arrays. Closure of the band gap to form an all-organic molecular metal
with σRT > 101 S cm–1 can be achieved by the application of pressure to 8 GPa.
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