Synthesis, Characterization and Pressure Effect on Structural and Mechanical Properties of MgBi2O6: Solid-State Route and DFT Study

Abstract

Here we have prepared good quality crystalline sample MgBi2O6 employing the solid-state reaction technique. The synthesized material was characterized by XRD and SEM (scanning electron microscopy). The structural study confirmed that MgBi2O6 possesses a tetragonal crystal configuration (JCPDS PDF#, No. 86-2492) with outstanding crystallinity and a grain size between 200 to 350 nm. The temperature dependence electrical resistivity and conductivity were measured by two probe methods and ensured the semiconducting nature of this material. Using the impedance analyzer and UV-visible spectrophotometer we studied the experimental electronic and optical properties of this material. To explore the hypothetical features of MgBi2O6 we have used first-principles methods that depend on CASTEP code. The band structure analysis also ensured the semiconducting nature of MgBi2O6 with a small band gap of 0.12 eV. The semiconducting behavior of MgBi2O6 with a band gap of 0.12 eV was also observed by the band structure analysis. The Born’s stability criteria were fulfilled by the investigated elastic constants and ensured the stable nature of MgBi2O6. The response of structural and mechanical properties with the pressure of MgBi2O6 was discussed in detail. We have also studied the hypothetical optical properties of MgBi2O6 by CASTEP code.