Comparative investigations of electronic, mechanical and optical responses of Ra-doping in Barium Titanate for optoelectronic applications: A computational insight

oleh: Muhammad Moin, Abdul Waheed Anwar, Mehrunisa Babar, Udayabhaskararao Thumu, Anwar Ali

Format: Article
Diterbitkan: Elsevier 2024-01-01

Deskripsi

This unique study examined the theoretical pure BaTiO3 and doped Ra (Ba1-xRaxTiO3) impact on electronic, mechanical and optical responses were using Heydscuseria-Ernzerhof screened hybrid functional (HSE06) and generalized gradient approximation (GGA-PBE) with norm-converging pseudopotential approaches in the density functional theory. Computed the lattice constant and bond lengths for pure (BaTiO3) and doped atoms as well as explored the changes of consequences of electronic, mechanical and optical responses. The calculated values indicate the BaTiO3 is an indirect characteristic and an optically inactive nature. The low energy state and also conduction band of the crystal structure to transform to the direction of low energy and narrows the electronic band gap. The bandgap of pure BaTiO3 is continually reduced which shifts the Fermi energy level Eg. When increasing the doping impurities (x) of (Ra) in BaTiO3, the band gap shifts from indirect (X-G) to direct (X-X) nature and become optically active. The elastic and mechanical responses are essential for suitable (Ra) doped material ensuring structural integrity and predicting a ductile behavior. Kleinman coefficient (ξ), it is clear that (Ra)-doped materials shows slightly large resistance to bond bending and bond angle distortion as compare to pure BaTiO3. Optical characteristics of the both pure and doped (Ra) materials in the core level spectra are thoroughly investigated. Optical coefficients are obtained in the energy scale start from 0 to 20 eV. Moreover, the results of optical properties show excellent influence of doping so that this material can be employed as UV filter in the UV region and in optoelectronics devices.