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

doi:10.34104/ijmms.020.071086

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.

Highlights

Nowadays, semiconductor photocatalysis has attarcted a lot of attention in view of the fact that it offers a profitable and environmentally secure option for pollution purification, high efficiency, energy saving and conversion (Zou et al, 2011; Kudo and Miseki, 2009; Chen et al, 2010; Linic et al, 2011)
In order to begin the synthesizing process of MgBi2O6, initially we have studied the phase development of this phase using a thermobalance (TG/DTA 630)
AND DISCUSSION: process the raising- cooling rates of temperature were fixed to 3 °C/min

Summary

INTRODUCTION

Semiconductor photocatalysis has attarcted a lot of attention in view of the fact that it offers a profitable and environmentally secure option for pollution purification, high efficiency, energy saving and conversion (Zou et al, 2011; Kudo and Miseki, 2009; Chen et al, 2010; Linic et al, 2011). Fujishima and Honda, (1972) was first reported about the photocatalytic activity of TiO2 which is one of the most popular photocatalysts, has been broadly studied due to its nontoxicity, outstanding oxidative power, high stability, low cost and photostability (Tang et al, 2007; Matsuda and Hatano, 2005). The theoretically investigated band gap of MgBi2O6 is found to be1.10 eV carried out by Heyd-Scuseria-Ernzerhof (HSE) functional method (Zhang et al, 2018) From this TG curve, it was noticed that the weight loss at 100-580°C is too large. In this work we have investi-gated the detailed that at temperature lower than 100°C, the chemical physical properties of MgBi2O6 by first-principles reaction between the raw materials may not be active method with GGA and PBE and have seen that this so far and there is no weight change above 600°C phase shows metallic behavior

RESULTS

Theoretical electronic and bonding properties

CONCLUSION

CONFLICTS OF INTEREST:

REFERENCE