Theoretical investigations of electronic, thermodynamic and thermoelectric properties of filled skutterudites ThFe4P12 and CeFe4P12 using DFT calculations

被引：20

作者：

Abdelakader, Alleg ^{[1
]}

Ahmed, Benamara ^{[2
]}

Noureddine, Moulay ^{[1
,3
]}

Mokhtar, Berrahal ^{[4
]}

Abdelhalim, Zoukel ^{[1
,5
]}

Omar, Mansour ^{[1
,3
]}

Djillali, Bensaid ^{[6
]}

Yahia, Azzaz ^{[2
]}

Al-Douri, Y. ^{[7
,8
]}

机构：

[1] Laghouat Univ, Lab Physico Chem Mat, Laghouat, Algeria

[2] Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Lab Adv Mat Phys Chem LPCMA, BP 89, Sidi Bel Abbes 22000, Algeria

[3] Univ Djillali Liabes Sidi Bel Abbes, Microanal Matter & Mol Spect Lab, Microscopy, Sidi Bel Abbes, Algeria

[4] Natl Super Sch ENS Oran, Dept Phys, Oran, Algeria

[5] PTAPC Laghouat CRAPC, Ctr Sci & Tech Res Physico Chimical Anal, Laghouat, Algeria

[6] Univ Djillali Liabes Sidi Bel Abbes, Magnet Mat Lab, BP 89, Sidi Bel Abbes 22000, Algeria

[7] Piri Reis Univ, Fac Engn, Dept Mech Engn, EflatunSk 8, TR-34940 Istanbul, Turkiye

[8] Univ Malaya, Nanotechnol & Catalysis Res Ctr, Kuala Lumpur 50603, Malaysia

来源：

SOLID STATE COMMUNICATIONS | 2024年 / 380卷

关键词：

Thermoelectric; Skutterudites;

D O I：

10.1016/j.ssc.2024.115435

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural, mechanical, electrical, thermodynamic and thermoelectric properties of CeFe4P12 and ThFe4- P12employing first -principles calculations together with semi -classical Boltzmann Transport equations are investigated. It has been firmly proved that these materials fall within the category of semiconductors. The existence of band gap energies measuring 0.436 eV and 0.52 eV, respectively, supports the basis for this classification. Both materials are stable in terms of mechanics and dynamics. The Seebeck coefficient for ThFe4P12 is 762 V/K, while CeFe4P12 is 667 V/K at ambient temperature. For both materials, the electrical conductivity is on order, 106 S/m. The highest recorded figure of merit values for both materials is 0.14 for ThFe4P12and 0.10 for CeFe4P12at 900 K. Therefore, the theoretical findings provide a strong justification for future experimental investigations.

引用

页数：9

共 23 条

[21] Application of Gd2ZnMnO6/ZnO nanocomposite for electrochemical measurement of acetaminophen, diphenhydramine, and phenylephrine [J].

Tavakoli, Mohammad Javad ;

Shabani-Nooshabadi, Mehdi ;

Ziaie, Neda .

ANALYTICA CHIMICA ACTA, 2023, 1279

[22] High-throughput computational screening of thermal conductivity, Debye temperature, and Gruneisen parameter using a quasiharmonic Debye model [J].

Toher, Cormac ;

Plata, Jose J. ;

Levy, Ohad ;

de Jong, Maarten ;

Asta, Mark ;

Nardelli, Marco Buongiorno ;

Curtarolo, Stefano .

PHYSICAL REVIEW B, 2014, 90 (17)

[23] Research Progress on Preparation Methods of Skutterudites [J].

Zhao, Chengyu ;

Wang, Minhua ;

Liu, Zhiyuan .

INORGANICS, 2022, 10 (08)

← 1 2 3 →