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Optoelectronic pressure dependent study of MgZrO₃ oxide and ground state thermoelectric response using Ab-initio calculations

Noor Naveed Ahmed, Rashid Muhammad Abdul Rehman, Mahmood Qasim, Ul-Haq Bakhtiar, Naeem M. A., Laref Amel

Opto-Electronics Review

2019

Vol. 27, No. 2

194--201

The electronic, optical and thermoelectric properties of zirconia-based MgZrO₃ oxide have been studied theoretically at a variant pressure up to 25 GPa. Calculations for the formation energy and tolerance factor reveal the thermodynamic and structural stability of MgZrO₃. To tune the indirect band gap from to a direct band gap, the optimized structure of MgZrO₃ has been subjected to external pressure up to 25 GPa. The optical properties have been discussed in the form of dielectric constant and refraction that brief us about the dispersion, polarization, absorption, and transparency of the MgZrO₃. In the end, the thermoelectric parameters have been analyzed at variant pressure against the chemical potential and temperature. The narrow band gap and high absorption in the ultraviolet region increase the demand of the studied oxide for energy harvesting device applications.