fig2

Figure 2. The adsorption and diffusion of one zinc atom on doping surface: (A) four adsorption sites of zinc atom; (B) the maximum adsorption energy of Zn atom; (C) the surface energy profiles of Zn self-diffusion on Zn, Cu, Ag and In-doped surfaces; (D) the charge density differences, Bader charge and adsorption distance of zinc atom on the Co, Mn, Zn, and Tl-doped surfaces. The green and red regions represent the electron accumulation and depletion, respectively, and the isosurface value is ±0.0001 e/bohr³.