Unique Structural and Transport Properties of Molybdenum Chalcohalide Nanowires

Abstract

We combine ab initio density functional and quantum transport calculations based on the nonequilibrium Green’s function formalism to compare structural, electronic, and transport properties of ${\mathrm{Mo}}_6{\mathrm{S}}_{6-x}{\mathrm{I}}_x$ nanowires with carbon nanotubes. We find systems with $x=2$ to be particularly stable and rigid, with their electronic structure and conductance close to that of metallic (13,13) single-wall carbon nanotubes. ${\mathrm{Mo}}_6{\mathrm{S}}_{6-x}{\mathrm{I}}_x$ nanowires are conductive irrespective of their structure, more easily separable than carbon nanotubes, and capable of forming ideal contacts to Au leads through thio groups.