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.
机构:
Univ Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, AlgeriaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Bencherif, K.
Yakoubi, A.
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Univ Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, AlgeriaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Yakoubi, A.
Della, N.
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h-index: 0
机构:
Univ Mascara, Fac Sci & Technol, Dept Sci & Tech, Mascara 29000, AlgeriaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Della, N.
Abid, O. Miloud
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h-index: 0
机构:
Univ Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, AlgeriaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Abid, O. Miloud
Khachai, H.
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h-index: 0
机构:
Univ Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, AlgeriaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Khachai, H.
Ahmed, R.
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h-index: 0
机构:
Univ Teknol Malaysia, Fac Sci, Dept Phys, Skudai 81310, Johor, MalaysiaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Ahmed, R.
Khenata, R.
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h-index: 0
机构:
Univ Mascara, Lab Phys Quant Mat & Modelisat Math LPQ3M, Mascara 29000, AlgeriaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Khenata, R.
Bin Omran, S.
论文数: 0引用数: 0
h-index: 0
机构:
King Saud Univ, Dept Phys & Astron, Coll Sci, POB 2455, Riyadh 11451, Saudi ArabiaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Bin Omran, S.
Gupta, S. K.
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h-index: 0
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St Xaviers Coll, Dept Phys, Ahmadabad 380009, Gujarat, IndiaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Gupta, S. K.
Murtaza, G.
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h-index: 0
机构:
Islamia Coll Univ, Dept Phys, Mat Modeling Lab, Peshawar, PakistanUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
机构:
Northwestern Univ, Dept Chem, Evanston, IL 60208 USANorthwestern Univ, Dept Chem, Evanston, IL 60208 USA
Biswas, Kanishka
He, Jiaqing
论文数: 0引用数: 0
h-index: 0
机构:
Northwestern Univ, Dept Chem, Evanston, IL 60208 USANorthwestern Univ, Dept Chem, Evanston, IL 60208 USA
He, Jiaqing
Blum, Ivan D.
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h-index: 0
机构:Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
Blum, Ivan D.
Wu, Chun-I
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h-index: 0
机构:
Michigan State Univ, Dept Elect & Comp Engn, E Lansing, MI 48824 USANorthwestern Univ, Dept Chem, Evanston, IL 60208 USA
Wu, Chun-I
Hogan, Timothy P.
论文数: 0引用数: 0
h-index: 0
机构:
Michigan State Univ, Dept Elect & Comp Engn, E Lansing, MI 48824 USANorthwestern Univ, Dept Chem, Evanston, IL 60208 USA
Hogan, Timothy P.
Seidman, David N.
论文数: 0引用数: 0
h-index: 0
机构:Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
Seidman, David N.
Dravid, Vinayak P.
论文数: 0引用数: 0
h-index: 0
机构:Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
Dravid, Vinayak P.
Kanatzidis, Mercouri G.
论文数: 0引用数: 0
h-index: 0
机构:
Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
Argonne Natl Lab, Mat Sci Div, Argonne, IL 60439 USANorthwestern Univ, Dept Chem, Evanston, IL 60208 USA
机构:
Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R ChinaHuazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Ding, Guangqian
Gao, G. Y.
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Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R ChinaHuazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Gao, G. Y.
Yu, Li
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h-index: 0
机构:
Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R China
Air Force Early Warning Acad, Dept Basics, Wuhan 430019, Peoples R ChinaHuazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Yu, Li
Ni, Yun
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h-index: 0
机构:
Wenhua Coll, Wuhan 430074, Peoples R ChinaHuazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Ni, Yun
Yao, KaiLun
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h-index: 0
机构:
Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R ChinaHuazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
机构:
Univ Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, AlgeriaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Bencherif, K.
Yakoubi, A.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, AlgeriaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Yakoubi, A.
Della, N.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Mascara, Fac Sci & Technol, Dept Sci & Tech, Mascara 29000, AlgeriaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Della, N.
Abid, O. Miloud
论文数: 0引用数: 0
h-index: 0
机构:
Univ Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, AlgeriaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Abid, O. Miloud
Khachai, H.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, AlgeriaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Khachai, H.
Ahmed, R.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Teknol Malaysia, Fac Sci, Dept Phys, Skudai 81310, Johor, MalaysiaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Ahmed, R.
Khenata, R.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Mascara, Lab Phys Quant Mat & Modelisat Math LPQ3M, Mascara 29000, AlgeriaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Khenata, R.
Bin Omran, S.
论文数: 0引用数: 0
h-index: 0
机构:
King Saud Univ, Dept Phys & Astron, Coll Sci, POB 2455, Riyadh 11451, Saudi ArabiaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Bin Omran, S.
Gupta, S. K.
论文数: 0引用数: 0
h-index: 0
机构:
St Xaviers Coll, Dept Phys, Ahmadabad 380009, Gujarat, IndiaUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
Gupta, S. K.
Murtaza, G.
论文数: 0引用数: 0
h-index: 0
机构:
Islamia Coll Univ, Dept Phys, Mat Modeling Lab, Peshawar, PakistanUniv Djillali Liabes Sidi Bel Abbes, Lab Etude Mat & Instrumentat Opt, Dept Mat & Dev Durable, Fac Sci Exactes, Sidi Bel Abbes 22000, Algeria
机构:
Northwestern Univ, Dept Chem, Evanston, IL 60208 USANorthwestern Univ, Dept Chem, Evanston, IL 60208 USA
Biswas, Kanishka
He, Jiaqing
论文数: 0引用数: 0
h-index: 0
机构:
Northwestern Univ, Dept Chem, Evanston, IL 60208 USANorthwestern Univ, Dept Chem, Evanston, IL 60208 USA
He, Jiaqing
Blum, Ivan D.
论文数: 0引用数: 0
h-index: 0
机构:Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
Blum, Ivan D.
Wu, Chun-I
论文数: 0引用数: 0
h-index: 0
机构:
Michigan State Univ, Dept Elect & Comp Engn, E Lansing, MI 48824 USANorthwestern Univ, Dept Chem, Evanston, IL 60208 USA
Wu, Chun-I
Hogan, Timothy P.
论文数: 0引用数: 0
h-index: 0
机构:
Michigan State Univ, Dept Elect & Comp Engn, E Lansing, MI 48824 USANorthwestern Univ, Dept Chem, Evanston, IL 60208 USA
Hogan, Timothy P.
Seidman, David N.
论文数: 0引用数: 0
h-index: 0
机构:Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
Seidman, David N.
Dravid, Vinayak P.
论文数: 0引用数: 0
h-index: 0
机构:Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
Dravid, Vinayak P.
Kanatzidis, Mercouri G.
论文数: 0引用数: 0
h-index: 0
机构:
Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
Argonne Natl Lab, Mat Sci Div, Argonne, IL 60439 USANorthwestern Univ, Dept Chem, Evanston, IL 60208 USA
机构:
Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R ChinaHuazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Ding, Guangqian
Gao, G. Y.
论文数: 0引用数: 0
h-index: 0
机构:
Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R ChinaHuazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Gao, G. Y.
Yu, Li
论文数: 0引用数: 0
h-index: 0
机构:
Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R China
Air Force Early Warning Acad, Dept Basics, Wuhan 430019, Peoples R ChinaHuazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Yu, Li
Ni, Yun
论文数: 0引用数: 0
h-index: 0
机构:
Wenhua Coll, Wuhan 430074, Peoples R ChinaHuazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Ni, Yun
Yao, KaiLun
论文数: 0引用数: 0
h-index: 0
机构:
Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R ChinaHuazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China