Tuning the Structural, Electronic, and Optical Properties by the Incorporation of Sb into n-ZnO Semiconductor via DFT Calculation

Abstract

The geometry optimization, structural characteristics, electronic, and optical properties of the pure and Sb doped hexagonal wurtzite ZnO have been investigated using the first principles calculations ultrasoft pseudopotential approach of the plane wave upon the basis of the Density Functional Theory (DFT). According to the estimated results, the volume of ZnO doped with Sb exhibits p-type degenerate semiconductor characteristics and acts as a deep acceptor. Furthermore, a peak of Sb-5p states occupied close to the Fermi level forms, which leads the optical band gap to shrink and the Density of States (DOS) to shift towards lower energy. Additionally, it is discovered that our findings agree well with those of other experiments. A more precise monitoring and control during the formation of ZnO, p-type materials is also made possible by the computed results. The formation of the p-type conductivity of Sb doped ZnO is evidenced by the dielectric constants and photoconductivity spectra, which are in accordance with the available experimental and theoretical reports.