1302.0702 (M. Galicka et al.)

First principle study of impurities in GaAs and InAs nanowires    [PDF]

M. Galicka, R. Buczko, P. Kacman

Using ab initio methods based on the density functional theory, we investigate the segregation energies for various dopants (Si, Be, Zn, Sn), commonly used to obtain p- or n-type conductivity in GaAs and InAs nanowires. The distribution of Au and O atoms, which may be unintentionally incorporated during the wire growth, is also studied. The calculations performed for nanowires of zinc blende and wurtzite structure show that the distribution of most of the impurities depends on the crystal structure of the wires. In contrast, we obtain that gold and oxygen atoms always tend to stay at the lateral surfaces of GaAs and InAs nanowires, in agreement with experimental findings.

View original: http://arxiv.org/abs/1302.0702