Abstract
The formation energies of GaAs nanowires (NWs) have been calculated from a structural motif approach supported by first-principles data for small-diameter wires. GaAs bulk material has zincblende (ZB) structure, but the ground state of nanowires may be either ZB or wurtzite (WZ), possibly depending on energetic contributions from surfaces and edges. The calculated nanowires are cut from the bulk material in [111] direction and [0001] direction for ZB and WZ structure, respectively. We consider wires with hexagonal cross sections and {1120} and {1010} facets in case of WZ,. and {101} and {112} for ZB wires. It is found that the WZ formation energy of small nanowires is lower than the ZB one due to the lower WZ surface energy. This holds if edge energies are neglected. The role of additional dangling bonds at the edges and its effect on the WZ-ZB transition is discussed.
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