DFT based computational investigations of the physical properties of manganese doped Ba 2 YTaO 6 phosphors for optoelectronic and mechanical applications

The Ba 2 YTaO 6 perovskite is a promising contender for photoelectric applications. This study analyzed various properties including the elastic, mechanical electronic structure, and magnetic and optical properties of the Mndoped Ba 2 YTaO 6 utilizing the FP-LAPW (full potential linear augmented plane wave) method. The calculations were performed employing the WIEN2k computer program. The highly correlated d -electrons were treated by Hubbard potential (U). The formation energies calculations were conducted for interstitial and substitutional (on Ta site) doping of Mn and found that the interstitial doped materials are stable. The mechanical and cell stability were also addressed through the formation energy and Born stability criteria, respectively. The analysis of elastic constants verifies the mechanical/dynamical stability of the investigated phases. The compounds examined display ductility as textured by the calculated values of Cauchy ' s pressure, Poisson ' s ratio, and Pugh ' s ratio. The band structure reflects the semiconducting behavior and the partial density of states (PDOS) shows the p -d orbitals interplay and also compelling evidence of the change in the local position of the states with the number of Hubbard potential (U). We propose that Mn-doped materials are better for UV power electronics and solar cell applications. We did not observe magnetism in the host due to the blue shift in the absorption spectrum. The optical studies of the doped compound reveal a redshifted in the optical absorption. The calculated findings are in strong agreement with the existing literature. The direct band gap and the light absorption in the visible/ ultraviolet regions make these materials significant for utilization in optoelectronic devices. The doping of Mn boosts optoelectronic capabilities and increases the chances of its potential applications in light -harvesting optoelectronics, displays, spintronic, sensors, and energy devices.