TY - DATA T1 - The Power of Packing: Metallization of an Organic Semiconductor PY - 2017/01/31 AU - Aaron Mailman AU - Alicea A. Leitch AU - Wenjun Yong AU - Eden Steven AU - Stephen M. Winter AU - Robert C. M. Claridge AU - Abdeljalil Assoud AU - John S. Tse AU - Serge Desgreniers AU - Richard A. Secco AU - Richard T. Oakley UR - https://acs.figshare.com/articles/dataset/The_Power_of_Packing_Metallization_of_an_Organic_Semiconductor/4600195 DO - 10.1021/jacs.6b12814.s004 L4 - https://ndownloader.figshare.com/files/7446229 KW - σ RT KW - cm KW - band gap semiconductor KW - HOMO KW - array KW - antiaromatic 16π- electron zwitterion KW - brick-wall KW - 2 D interlayer N2 - Benzoquino-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. ER -