Role of Zn in modification of electronic and optical properties of c-SrZrO3: a computational insight

Abstract

Abstract In this article, a DFT study is carried out to explore the electronic, structural and optical properties of SrZrO3 (SZO). Zn is doped at Sr site in minimum quantity to explore the minimal effect of Zn on electronic behaviour and its impact on other properties. For investigation of these properties, Ultrasoft pseudopotentials (USP) and Generalized Gradient Approximation suggested by Perdew, Burke, and Ernzerhof (GGA-PBE) functional is executed. The inclusion of Zn at Sr site in SZO affects the electronic and optical properties significantly. Band gap was expressively reduced from 3.315 eV to 2.618 eV which has direct impact with interacting energies. The nature of band gap for both intrinsic and doped systems remain indirect which means Zn inclusion did not affect the nature of band gap. The change in electronic properties due to addition of impurity leads towards change in optical properties. All the optical properties including complex dielectric function, absorption spectra, reflection coefficient, refractive index and extinction coefficient were calculated. The results showed a clear red shift in the absorption spectra along with peak shifting from 2.98 eV to 0.63 eV and the refractive index obtained for pure material is 2.13 which then altered to 2.45 due to doping. Doping of zinc in SZO significantly alter the electronic and optical properties and thus making it a valuable asset for optoelectronic devices.