中国物理B ›› 2019, Vol. 28 ›› Issue (10): 106301-106301.doi: 10.1088/1674-1056/ab427d

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

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

Engin Ateser, Oguzhan Okvuran, Yasemin Oztekin Ciftci, Haci Ozisik, Engin Deligoz   

  1. 1 Aksaray University, Department of Physics, 68100, Aksaray, Turkey;
    2 Gazi University, Science Faculty, Physics Department, 06500, Ankara, Turkey
  • 收稿日期:2018-11-08 修回日期:2019-08-18 出版日期:2019-10-05 发布日期:2019-10-05
  • 通讯作者: Engin Ateser E-mail:enginateser4@hotmail.com

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

Engin Ateser1, Oguzhan Okvuran1, Yasemin Oztekin Ciftci2, Haci Ozisik1, Engin Deligoz1   

  1. 1 Aksaray University, Department of Physics, 68100, Aksaray, Turkey;
    2 Gazi University, Science Faculty, Physics Department, 06500, Ankara, Turkey
  • Received:2018-11-08 Revised:2019-08-18 Online:2019-10-05 Published:2019-10-05
  • Contact: Engin Ateser E-mail:enginateser4@hotmail.com

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)