Modeling of Small Diameter Semiconductor Nanowires

The properties of very thin (up to 16Å diameter) wires, cut out from the bulk in either zinc-blende or wurtzite material, are studied theoretically. In the total energy calculations we use ab initio methods and consider three different crystallographic growth axes for the zinc-blende and one for the wurtzite structure. We show that the most stable zinc-blende nanowires are those growing along (111) direction, however, the wurtzite structure is found to be energetically more favorable than the zinc-blende for wires of the same diameter. In addition, the band structure of the wires was calculated.