Gallium arsenide (GaAs) nanowires
possess a great potential as
a fundamental building block for the next-generation electronic and
optoelectronic devices, but their applications are limited by the
p-type doping. Improving the p-type doping efficiency of GaAs nanowires
depends on understanding the doping limits and developing effective
methods to reactive p-type dopants. Here the stability of various
surface point defects and their role in electronic structure and p-type
doping of GaAs nanowires are studied by using first-principles calculation
within density functional theory. Our results demonstrate that As
antisite (AsGa) is a highly stable surface point defect
under As-rich condition irrespective of bare and H-passivated GaAs
nanowires. The formed AsGa defects bring deep donor-type
levels into the band gap, which is responsible for the deactivation
of p-type dopants in GaAs nanowires. To suppress the impact of AsGa defects on the p-type doping of GaAs nanowires, we propose
two feasible methods by reducing As chemical potential (or As partial
pressure) and passivating with appropriate surface species (e.g.,
NO2), respectively. This work provides a new insight into
the origin of p-type doping limits and the guidance for the realization
of highly efficient p-type doping in III–V semiconductor nanowires.