Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)

被引:29
作者
Chibani, S. [1 ]
Arbouche, O. [2 ]
Zemouli, M. [3 ]
Amara, K. [3 ]
Benallou, Y. [1 ]
Azzaz, Y. [2 ]
Belgoumene, B. [3 ]
Bentayeb, A. [1 ]
Ameri, M. [2 ]
机构
[1] Dr Tahar Moulay Univ Saida, Technol Lab Commun, Saida 20000, Algeria
[2] Djillali Liabes Univ Sidi Bel Abbes, Lab Physicochem Adv Mat, Sidi Bel Abbes 22000, Algeria
[3] Dr Tahar Moulay Univ Saida, Lab Physicochem Studies, Saida 20000, Algeria
关键词
Structural; electronic; elastic constants; thermoelectric; half-Heusler compound; figure of merit (ZT); TB-mBJ; THERMODYNAMIC PROPERTIES; PHASE-STABILITY; FIGURE; MERIT; 1ST-PRINCIPLES; CONSTANTS;
D O I
10.1007/s11664-017-5761-9
中图分类号
TM [电工技术]; TN [电子技术、通信技术];
学科分类号
0808 ; 0809 ;
摘要
The structural, electronic, elastic, and thermoelectric properties of TiIrX (X = As and Sb) half-Heusler compounds with 18 valence electrons were studied using density functional theory. The generalized gradient approximation of Perdew-Burke and Ernzerhof used for calculation of the structural parameters and elastic properties of TiIrAs and TiIrSb denotes that the computed lattice constants were in excellent agreement with the available experimental data and previous theoretical works. Furthermore, the calculated elastic constants for both compounds satisfy the Born criteria indicating their mechanical stabilities. The modified Becke-Johnson potential (TB-mBJ) was used to provide a better description of the electronic structures, which indicate that both compounds are narrow-gap semiconductors. Additionally, the investigations of thermoelectric performance were carried out using the results of ab initio band-structure calculations and the semi-classical Boltzmann theory within the constant relaxation time approximations. The predicted values of the figure of merit ZT (e) are close to unity at room temperature. This reveals that TiIrAs and TiIrSb compounds are excellent candidates for practical applications in the thermoelectric devices.
引用
收藏
页码:196 / 204
页数:9
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