Empirical pseudopotential calculations of the band structure and ballistic conductance of strained [001], [110], and [111] silicon nanowires

The electronic band structure of hydrogen passivated, square cross-section, uniaxially strained [001], [110], and [111] silicon nanowires (Si NWs) has been calculated using nonlocal empirical pseudopotentials calibrated to yield the correct work function and benchmarked against first-principles calculations. We present results regarding the dependence and direct/indirect nature of the bandgap on wire diameter and uniaxial strain as well as the ballistic conductance and effective mass. As a result of practical interest, we have found that the largest ballistic electron conductance occurs for compressively strained large-diameter [001] wires while the smallest transport electron effective mass is found for larger-diameter [110] wires under tensile stress. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3615942]