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Optoelectronic tuning of Barium titanate doped with Pt: A systematic first-principles study

Mariam Q. Saadon and Hussein A. Miran

In this study, the structural, electronic and optical characteristics of Platinum (Pt)-doped cubic BaTiO₃ perovskite were inspected via density functional theory (DFT) calculations. Generalized gradient approximation (GGA) and Pedraw–Wang 91 (PW91) functional as they applied in CASTEP code provide an atomic level understanding on the influence of substituting 0.125 Pt dopant at Ba and Ti positions. Results indicate that the optimized lattice parameters and band gap are in good agreement with the experimental and theoretical data. Furthermore, the total and projected density of states (TPDOSs) analysis demonstrate that Pt–dopant integration have an impact on diminishing the band gap and shifting the absorption spectra towards visible light region. Thus, it has been suggested that substituting Ti and Ba atoms with Pt would enhance the optoelectronic characteristics of the host system due to existing Pt–5d electronic states. Moreover, the negative formation energy values indicate the thermodynamic stability of the modeled configurations. These detailed results provide valuable insights into the physical properties of Pt–BaTiO₃ and its behavior across a range of photon wavelengths. To our knowledge, this contribution evaluates for the first time the influence of introducing platinum (Pt) into BaTiO₃ perovskite system. The overall findings demonstrate valuable perceptions supporting the experimental synthesis of Pt–BaTiO₃ to serve in various optoelectronic devices.

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