Physical properties of ternary thallium chalcogenes Tl2MQ3 (M=Zr, Hf; Q=S, Se, Te) via ab-initio calculations

doi:10.1088/1674-1056/ab427d

摘要/Abstract

摘要： We have reported a first principles study of structural, mechanical, electronic, and thermoelectric properties of the monoclinic ternary thallium chalcogenes Tl₂MQ₃ (M=Zr, Hf; Q=S, Se, Te). The electronic band structure calculations confirm that all compounds exhibit semiconductor character. Especially, Tl₂ZrTe₃ and Tl₂HfTe₃ can be good candidates for thermoelectric materials, having narrow band gaps of 0.169 eV and 0.21 eV, respectively. All of the compounds are soft and brittle according to the second-order elastic constant calculations. Low Debye temperatures also support the softness. We have obtained the transport properties of the compounds by using rigid band and constant relaxation time approximations in the context of Boltzmann transport theory. The results show that the compounds could be considered for room temperature thermoelectric applications (ZT~0.9).

关键词: electronic band structure, thermoelectric properties, figure of merit, ternary thallium chalcogens

Abstract: We have reported a first principles study of structural, mechanical, electronic, and thermoelectric properties of the monoclinic ternary thallium chalcogenes Tl₂MQ₃ (M=Zr, Hf; Q=S, Se, Te). The electronic band structure calculations confirm that all compounds exhibit semiconductor character. Especially, Tl₂ZrTe₃ and Tl₂HfTe₃ can be good candidates for thermoelectric materials, having narrow band gaps of 0.169 eV and 0.21 eV, respectively. All of the compounds are soft and brittle according to the second-order elastic constant calculations. Low Debye temperatures also support the softness. We have obtained the transport properties of the compounds by using rigid band and constant relaxation time approximations in the context of Boltzmann transport theory. The results show that the compounds could be considered for room temperature thermoelectric applications (ZT~0.9).

Key words: electronic band structure, thermoelectric properties, figure of merit, ternary thallium chalcogens

中图分类号: (First-principles theory)

63.20.dk

74.25.Ld (Mechanical and acoustical properties, elasticity, and ultrasonic Attenuation) 74.25.F- (Transport properties)

Engin Ateser, Oguzhan Okvuran, Yasemin Oztekin Ciftci, Haci Ozisik, Engin Deligoz. Physical properties of ternary thallium chalcogenes Tl₂MQ₃ (M=Zr, Hf; Q=S, Se, Te) via ab-initio calculations[J]. 中国物理B, 2019, 28(10): 106301-106301.

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Physical properties of ternary thallium chalcogenes Tl₂MQ₃ (M=Zr, Hf; Q=S, Se, Te) via ab-initio calculations

Physical properties of ternary thallium chalcogenes Tl₂MQ₃ (M=Zr, Hf; Q=S, Se, Te) via ab-initio calculations

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