Employing the DFT engineering to tune the optoelectronic properties and mechanical performance of Europium-doped Barium Magnesium Silicate (BMS): a comparative study using HSE06 and GGA+U+SO functionals

Abstract

With exceptional opto-electronic properties, BaMgSiO4 (BMS) is a valuable candidate for inorganic photochromatic materials. The host matrix BMS’s applications in high density optical memory, smart windows, photo switches, and LEDs have drawn the interest of researchers all over the world. So, the WIEN2k Package was employed to compute the optoelectronic properties of BaMgSiO4 and Ba1-xEuxMgSiO4. The electronic characteristics at the Ba/Eu sites of Ba1-xEuxMgSiO4 were investigated using the Full Potential Linearized Augmented Plane-Wave technique (FP-LAPW). Modern exchange and correlation potentials, namely the Heyd-Scuceria-Ernserhof (HSE06) and the GGA+U+SO potential, were employed to accurately describe the band structure and band gaps of the alloys. The parental material are identified as p-type semiconductors while the Eu doped materials as p-type semiconductors with gap energies of 4.147 and 3.172 (5.683 and 3.501) for BMS and BMS:Eu using GGA+U+SO (HSE06), respectively, are observed. The study included assessments of structural stabilities and mechanical optimization, with the obtained results precisely matching experimental outcomes. The BMS and Eu doped BMS material exhibit stable and ductile characteristics, as confirmed by the acquired elastic data, indicating rigid structures.