Abstract
Crystal structure, electronic and optical performance of oxygen vacancies defects and Ag-doped were calculated for SnO2 (rutile) semiconductor. In this paper, the examines were accomplished electronic structure, band structure, parity density of state and optical properties by first-principle, in order to demonstrate the crystal stability and the change of electronic structure due to different concentration of vacancy, and to investigate the distribution of PDOS with different concentration of Ag-doped based on draw guide width, band gap, Fermi-level changes and the distribution of the absorption spectra. The results showed the phenomenon including electron localization levels and narrow band gap and red shift of the absorption spectrum. Moreover, indicated that oxygen vacancies and Ag-doped SnO2 can better improve conductivity. In addition, our investigation further revealed that the optical absorption capacity enhanced with increasing the electronic and optical properties in SnO2 internal situation, which should improve the photocatalytic performance, and provide more valuable instructional information for designing new sensor materials.
