First-Principles Study on Electronic Structures and Optical Properties of Doped Ag Crystal

By using the first-principles calculation based on density functional theory, we investigate the electronic structures and optical properties of Cl-doped Ag crystal. The results show that the electronic structure of Cl-doped Ag crystal depends on the doped concentration and the site of impurity defect. Interestingly, the calculated adsorption spectra of Cl-doped Ag crystal show isotropy or anisotropy coincide with the symmetry of Ag crystal. These features are discussed to provide guidance to experimental efforts for Ag-based nanoeletronic devices.