First-principles study of quantum confinement and surface effects on the electronic properties of InAs nanowires

We have used first principles methods to systematically investigate the quantum confinement effect on the electronic properties of zinc-blende (ZB) and wurtzite (WZ) InAs nanowires (NWs) with different orientations and diameters, and compared their electronic properties before and after pseudo-hydrogen passivation. The results show that the calculated carrier effective masses are dependent on the NW diameter, except for [110] ZB NWs, and the hole effective masses of [111] ZB NWs are larger than the electron effective masses when the NW diameter is >= 26 angstrom. The band alignments of [111] ZB and [0001] WZ NWs reveal that the effect of quantum confinement on the conduction bands is greater than on the valence bands, and the position of the valence band maximum level changes little with increasing NW diameter. The pseudo-hydrogen passivated NWs have larger band gaps than the corresponding unpassivated NWs. The carrier effective masses and mobilities can be adjusted by passivating the surface dangling bonds. (C) 2013 AIP Publishing LLC.