Structural, electronic properties and stability of Ag-doped GaAs nanowires: First-principles study

First-principles computations have been addressed to determine the effects of Ag substitution to the structural, electronic properties and stability of Ag-doped GaAs NW. Our results show that the substitutional Ag energetically prefers to substitute the surface Ga (Ef=−0.529 eV) under As-rich conditions and introduces a much shallow (0.19 eV above the Fermi) acceptor level, which is of typical p-type behavior. With the increase in the Ag concentration, the p-type character gradually weakens and n-type character arises. Thus, one can expect to synthesize Ag-doped GaAs NWs for p-type or n-type applications with the control of Ag concentration and its microarrangement.