Abstract
Using first principles calculation based on density-functional theory, we investigated p-type electronic structures and the doping mechanism in wurtzite (WZ) and zinc-blende (ZB) GaAs/InAs-core-shell nanowires (NWs) along the [0001] and [111] directions, respectively. Comparing the doping in WZ and ZB core-shell NWs, we found it is easier and more stable to realize dopant in WZ NWs. Due to the type I band-offset, p-type doping in the GaAs-core of GaAscore/InAsshell for both WZ and ZB NWs makes that the valence band-edge electrons in the InAs-shell can spontaneously transfer to the impurity states, forming one-dimensional hole gas. In particular, this process accompanies with a reverse transition in WZ core-shell nanowire due to the existence of antibonding and bonding states.
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