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

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

Identyfikatory

DOI

10.1016/j.opelre.2018.10.002

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

pressure-induced structure; direct band gap semiconductors; thermal efficiency; dispersion light; density functional theory (DFT)

• Wydawca: Stowarzyszenie Elektryków Polskich ; Polska Akademia Nauk ; Wojskowa Akademia Techniczna im. Jarosława Dąbrowskiego
• Czasopismo: Opto-Electronics Review
• Rocznik: 2019
• Tom: Vol. 27, No. 2
• Strony: 194--201
• Opis fizyczny: Bibliogr. 41 poz., wykr., tab.

Twórcy

autor

Noor Naveed Ahmed

• Center for High Energy Physics, University of the Punjab, Lahore, 54000, Pakistan

autor

Rashid Muhammad Abdul Rehman

• COMSATS University Islamabad, 44000, Pakistan

autor

Mahmood Qasim

• Institute of Physics, GC University, Lahore, 54000, Pakistan

autor

Ul-Haq Bakhtiar

• Advanced Functional Materials & Optoelectronics Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia
• Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia

autor

Naeem M. A.

• Department of electrical engineering, University of Punjab, Lahore, 54000, Pakistan

autor

Laref Amel

• Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, 11451, King, Saudi Arabia

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Uwagi

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).