Structural stability, electronic structure, and novel transport properties with high thermoelectric performances of ZrIrX (X \(=\) As, Bi, and Sb)

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• 作者：Yassine Benallou ; Kadda Amara ; Bendouma Doumi…
• 关键词：Semiconductors ; Electronic structures ; Thermoelectric performances ; p ; and n ; type doping levels
• 刊名：Journal of Computational Electronics
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：16
• 期：1
• 页码：1-11
• 全文大小：
• 刊物类别：Engineering
• 刊物主题：Appl.Mathematics/Computational Methods of Engineering; Electrical Engineering; Theoretical, Mathematical and Computational Physics; Optical and Electronic Materials; Mechanical Engineering;
• 出版者：Springer US
• ISSN：1572-8137
• 卷排序：16

文摘

We use the first-principles-based density functional theory with full potential linearized augmented plane wave method to investigate the structural, elastic, electronic, and thermoelectric properties of ZrIrAs, ZrIrBi, and ZrIrSb. The calculated structural and elastic constants with generalized gradient potential developed by Perdew–Burke–Ernzerhof (GGA-PBEsol) reveal that our compounds are stable in the cubic LiAlSi-type structure. The electronic structures are calculated with GGA-PBEsol and improved by Tran–Blaha modified Becke–Johnson (TB-mBJ) potential. The thermoelectric properties were determined at temperatures of 300, 600, and 800 K with respect to the p-type and n-type doping levels. We find that the thermopower factors are larger for p-type doping, implying that the hole doping provides more enhancement of thermoelectric performances in ZrIrAs, ZrIrBi, and ZrIrSb. Among them, the best thermopower values were found for the ZrIrAs compound with optimal doping levels of 46.17, 133.05, and 185.92 \(\times 1014\,\upmu \hbox {W}\, \mathrm{cm}^{-1}\; \hbox {K}^{-2}\;\hbox {s}^{-1}\) at temperatures of 300, 600, and 800 K, respectively.