Structural and electronic properties of Mo₆S₃I₆ nanowires by newly proposed theoretical compositional ordering.

ABSTRACT: The structural, electronic, and magnetic properties of molybdenum-based nanowires have been actively investigated for their potential applications in nanodevices; however, further advancement is hindered by incomplete knowledge of the electronic and atomic structures of Mo₆S₃I₆. To facilitate further development of Mo₆S₃I₆ nanowire devices, we propose possible atomic structures and corresponding electronic properties of Mo₆S₃I₆ nanowires based on density functional theory. We explored various combinations of atomic structures by changing the positions of sulfur and iodine atoms linked to the two Mo₆ octahedra in the Mo₆S₃I₆ unit cell. We found two s

SUBMITTER: Chung YK 

PROVIDER: S-EPMC6362008 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature