A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications

Zeesham Abbas; Sajjad Hussain; Shabbir Muhammad; Saifeldin M Siddeeg; Jongwan Jung

doi:10.3390/ijms232315266

A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La₂Tm₂O₇ (Tm = Hf, Zr)) for Energy Applications

Int J Mol Sci. 2022 Dec 3;23(23):15266. doi: 10.3390/ijms232315266.

Authors

Zeesham Abbas¹, Sajjad Hussain¹, Shabbir Muhammad², Saifeldin M Siddeeg², Jongwan Jung¹

Affiliations

¹ Department of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul 05006, Republic of Korea.
² Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.

Abstract

A first-principles calculation based on DFT investigations on the structural, optoelectronic, and thermoelectric characteristics of the newly designed pyrochlore oxides La₂Tm₂O₇ (Tm = Hf, Zr) is presented in this study. The main quest of the researchers working in the field of renewable energy is to manufacture suitable materials for commercial applications such as thermoelectric and optoelectronic devices. From the calculated structural properties, it is evident that La₂Hf₂O₇ is more stable compared to La₂Zr₂O₇. La₂Hf₂O₇ and La₂Zr₂O₇ are direct bandgap materials having energy bandgaps of 4.45 and 4.40 eV, respectively. No evidence regarding magnetic moment is obtained from the spectra of TDOS, as a similar overall profile for both spin channels can be noted. In the spectra of ε2(ω), it is evident that these materials absorb maximum photons in the UV region and are potential candidates for photovoltaic device applications. La₂Tm₂O₇ (Tm = Hf, Zr) are also promising candidates for thermoelectric device applications, as these p-type materials possess ZT values of approximately 1, which is the primary criterion for efficient thermoelectric materials.

Keywords: DFT + U; first-principles investigations; photovoltaic; pyrochlore oxides; thermoelectric properties.

MeSH terms

Commerce*
Oxides*
Photons
Physical Phenomena
Renewable Energy

Substances

Oxides

Grants and funding

The author from King Khalid University Saudi Arabia extend his appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through Large Groups RGP.2/194/43.