Determination of Silicon Electrical Properties Using First Principles Approach

Abstract

Silicon nanowires have attracted attention as basis for reconfigurable electronics. However, as the size decreases, the electronic properties of the nanowires vary as a result of confinement, strain and crystal topology effects. Thus, at the thin diameter regime the band gap of Silicon nanowires can no longer be derived from a simple extrapolation of the isotropic bulk behaviour. This study compares band gap parameters in sub 10nm nanowires obtained from first-principles density-functional band structure calculations with extrapolations using continuum theory in order to rationalize the changes of the overall conductance, resistance and band gap. The device consists of silicon nanowire of size between 1 nm to 6nm. The results indicate an increase of, both the energy gap and the resistance along with reduced conductivity for the thinnest wires and a dependence on the crystal orientation with gaps reaching up to 4.3 eV along <111>, 4.0 eV along <110>, and 3.7 along <100>.