Physical properties of ternary thallium chalcogenes T12MQ3 (M = Zr, Hf; Q = S, Se, Te) via ab-initio calculations

被引：0

作者：

Ateser, Engin ^{[1
]}

Okvuran, Oguzhan ^{[1
]}

Ciftci, Yasemin Oztekin ^{[2
]}

Ozisik, Haci ^{[1
]}

Deligoz, Engin ^{[1
]}

机构：

[1] Aksaray Univ, Dept Phys, TR-68100 Aksaray, Turkey

[2] Gazi Univ, Sci Fac, Phys Dept, TR-06500 Ankara, Turkey

来源：

CHINESE PHYSICS B | 2019年 / 28卷 / 10期

关键词：

electronic band structure; thermoelectric properties; figure of merit; ternary thallium chalcogens; ENHANCED THERMOELECTRIC PROPERTIES; TOTAL-ENERGY CALCULATIONS; THERMODYNAMIC PROPERTIES; STRUCTURAL STABILITY; MOLECULAR-DYNAMICS; THERMAL-PROPERTIES; ELASTIC PROPERTIES; TRANSITION; PERFORMANCE; EFFICIENCY;

D O I：

10.1088/1674-1056/ab4127d

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have reported a first principles study of structural, mechanical, electronic, and thermoelectric properties of the monoclinic ternary thallium chalcogenes T1(2)MQ(3) (M = Zr, Hf; Q = S, Se, Te). The electronic band structure calculations confirm that all compounds exhibit semiconductor character. Especially, T1(2)ZrTe(3) and T1(2)HfTe(3) 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 similar to 0.9).

引用

页数：11

共 68 条

[21] INTEGRATION OF THE BOLTZMANN-EQUATION IN THE RELAXATION-TIME APPROXIMATION [J].