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

被引:17
作者
Abbas, Zeesham [1 ]
Hussain, Sajjad [1 ]
Muhammad, Shabbir [2 ]
Siddeeg, Saifeldin M. [2 ]
Jung, Jongwan [1 ]
机构
[1] Sejong Univ, Dept Nanotechnol & Adv Mat Engn, Seoul 05006, South Korea
[2] King Khalid Univ, Coll Sci, Dept Chem, POB 9004, Abha 61413, Saudi Arabia
关键词
pyrochlore oxides; DFT plus U; first-principles investigations; photovoltaic; thermoelectric properties; REDUCTION;
D O I
10.3390/ijms232315266
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
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 epsilon 2(omega), 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.
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页数:17
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