LAUSR

Abstract To reveal the tuning effect of Zn doping on the electronic and optical properties of GaAs nanowire (10-10) surfaces, pristine and Zn-doped GaAs nanowire surface models with different doping positions and doping concentration are built. The formation energy, work function, atomic structure, charge distribution, band structure and optical properties of these surfaces are discussed via first-principles calculations. Results show that Zn atom has a strong tendency to be close to the surface position to form p-type doping surface. The surface models become more and more unstable as increasing Zn doping concentration. Besides, the work functions of Zn-doped nanowire surfaces are reduced compared with the pristine one. In addition, the p-type conductivity is observed on GaAs nanowire surfaces after the doping of Zn atom. Moreover, the absorption coefficients of doped surfaces are smaller than that of pristine surfaces.